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Search term: RDZIXHJUVALFHN (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1-(2-{[3-(4-Chlorophenyl)-2-oxo-2H-chromen-7-yl]oxy}ethyl)-4-ethylpiperazinediium | C23H27ClN2O3

1-(2-{[3-(4-Chlorophenyl)-2-oxo-2H-chromen-7-yl]oxy}ethyl)-4-ethylpiperazinediium

  • Molecular FormulaC23H27ClN2O3
  • Average mass414.924 Da
  • Monoisotopic mass414.169922 Da
  • ChemSpider ID6338979

  • Charge - Charge

More details:

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

1-(2-{[3-(4-Chlorophenyl)-2-oxo-2H-chromen-7-yl]oxy}ethyl)-4-ethylpiperazinediium [ACD/IUPAC Name]
1-(2-{[3-(4-Chlorophényl)-2-oxo-2H-chromén-7-yl]oxy}éthyl)-4-éthylpipérazinediium [French] [ACD/IUPAC Name]
1-(2-{[3-(4-Chlorphenyl)-2-oxo-2H-chromen-7-yl]oxy}ethyl)-4-ethylpiperazindiium [German] [ACD/IUPAC Name]
Piperazinium, 1-[2-[[3-(4-chlorophenyl)-2-oxo-2H-1-benzopyran-7-yl]oxy]ethyl]-4-ethyl- [ACD/Index Name]

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

ZINC06669675 [DBID]

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

Density:
Boiling Point: 580.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 304.9±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 6.44
ACD/KOC (pH 5.5): 30.74
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 317.88
ACD/KOC (pH 7.4): 1517.28
Polar Surface Area: 44 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-011  (Modified Grain method)
    Subcooled liquid VP: 2.55E-009 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):  15.48
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.065 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.370E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -12.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2641
   Biowin2 (Non-Linear Model)     :   0.0480
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6526  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8167  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1505
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5892
 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):  3.4E-007 Pa (2.55E-009 mm Hg)
  Log Koa (Koawin est  ): 16.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82 
       Octanol/air (Koa) model:  1.04E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 273.5543 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.152 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.712E+005
      Log Koc:  5.433 

 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 = 2.207 (BCF = 161.1)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.439E+011  hours   (1.433E+010 days)
    Half-Life from Model Lake : 3.751E+012  hours   (1.563E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       3.18e-006       0.505        1000       
   Water     4.31            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  1.02            3.89e+004    0          
     Persistence Time: 7.91e+003 hr

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