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ChemSpider 2D Image | (3S)-3-(4-Fluorophenyl)-3-(2-furyl)propanenitrile | C13H10FNO

(3S)-3-(4-Fluorophenyl)-3-(2-furyl)propanenitrile

  • Molecular FormulaC13H10FNO
  • Average mass215.223 Da
  • Monoisotopic mass215.074646 Da
  • ChemSpider ID802501

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-(4-Fluorophenyl)-3-(2-furyl)propanenitrile [ACD/IUPAC Name]
(3S)-3-(4-Fluorophényl)-3-(2-furyl)propanenitrile [French] [ACD/IUPAC Name]
(3S)-3-(4-Fluorphenyl)-3-(2-furyl)propannitril [German] [ACD/IUPAC Name]
2-Furanpropanenitrile, β-(4-fluorophenyl)-, (βS)- [ACD/Index Name]

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

ZINC00506614 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 324.2±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 149.9±25.1 °C
Index of Refraction: 1.536
Molar Refractivity: 57.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.97
ACD/KOC (pH 5.5): 836.74
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.97
ACD/KOC (pH 7.4): 836.74
Polar Surface Area: 37 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 183.0±3.0 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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000152  (Modified Grain method)
    Subcooled liquid VP: 0.000656 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):  32.72
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.316E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -4.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1968
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1594  (months      )
   Biowin4 (Primary Survey Model) :   3.4169  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2581
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1127
 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):  0.0875 Pa (0.000656 mm Hg)
  Log Koa (Koawin est  ): 8.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.43E-005 
       Octanol/air (Koa) model:  3.55E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00124 
       Mackay model           :  0.00274 
       Octanol/air (Koa) model:  0.00283 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.4751 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.290 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.131E+004
      Log Koc:  4.053 

 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 = 1.809 (BCF = 64.34)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2790  hours   (116.3 days)
    Half-Life from Model Lake : 3.056E+004  hours   (1273 days)

 Removal In Wastewater Treatment:
    Total removal:               8.63  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0741          2.58         1000       
   Water     15              1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.707           1.3e+004     0          
     Persistence Time: 1.58e+003 hr

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