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Search term: MF = 'C_{23}H_{27}ClN_{2}O_{3}'
ChemSpider 2D Image | N-(Adamantan-1-ylmethyl)-N-[1-(3-chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]acetamide | C23H27ClN2O3

N-(Adamantan-1-ylmethyl)-N-[1-(3-chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]acetamide

  • Molecular FormulaC23H27ClN2O3
  • Average mass414.925 Da
  • Monoisotopic mass414.171021 Da
  • ChemSpider ID509134

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Acetamide, N-[1-(3-chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)- [ACD/Index Name]
N-(Adamantan-1-ylmethyl)-N-[1-(3-chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]acetamide [ACD/IUPAC Name]
N-(Adamantan-1-ylméthyl)-N-[1-(3-chlorophényl)-2,5-dioxo-3-pyrrolidinyl]acétamide [French] [ACD/IUPAC Name]
N-(Adamantan-1-ylmethyl)-N-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
N-(Adamantan-1-ylmethyl)-N-[1-(3-chlorphenyl)-2,5-dioxo-3-pyrrolidinyl]acetamid [German] [ACD/IUPAC Name]
N-Adamantan-1-ylmethyl-N-[1-(3-chloro-phenyl)-2,5-dioxo-pyrrolidin-3-yl]-acetamide
N-(1-Adamantylmethyl)-N-[1-(3-chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]acetamide
N-(adamantanylmethyl)-N-[1-(3-chlorophenyl)-2,5-dioxoazolidin-3-yl]acetamide
N-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)acetamide

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2758/0117069 [DBID]
TimTec1_005935 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 644.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 343.8±31.5 °C
Index of Refraction: 1.629
Molar Refractivity: 110.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 240.78
ACD/KOC (pH 5.5): 1763.47
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 240.78
ACD/KOC (pH 7.4): 1763.47
Polar Surface Area: 58 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 309.9±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-013  (Modified Grain method)
    Subcooled liquid VP: 5.46E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.194
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39976 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.063E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -10.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3938
   Biowin2 (Non-Linear Model)     :   0.0193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8093  (months      )
   Biowin4 (Primary Survey Model) :   3.1357  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0513
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5859
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.28E-009 Pa (5.46E-011 mm Hg)
  Log Koa (Koawin est  ): 13.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  412 
       Octanol/air (Koa) model:  2.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.4936 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.990 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.142E+005
      Log Koc:  5.331 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.587 (BCF = 38.62)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.789E+008  hours   (2.412E+007 days)
    Half-Life from Model Lake : 6.316E+009  hours   (2.632E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0718          3.98         1000       
   Water     14.2            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.331           1.3e+004     0          
     Persistence Time: 1.82e+003 hr

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