ChemSpider 2D Image | (2E)-3-[4-(Diethylamino)-2-methoxyphenyl]-2-(3-fluorophenyl)acrylonitrile | C20H21FN2O

(2E)-3-[4-(Diethylamino)-2-methoxyphenyl]-2-(3-fluorophenyl)acrylonitrile

  • Molecular FormulaC20H21FN2O
  • Average mass324.392 Da
  • Monoisotopic mass324.163788 Da
  • ChemSpider ID1049228

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[4-(Diethylamino)-2-methoxyphenyl]-2-(3-fluorophenyl)acrylonitrile [ACD/IUPAC Name]
(2E)-3-[4-(Diéthylamino)-2-méthoxyphényl]-2-(3-fluorophényl)acrylonitrile [French] [ACD/IUPAC Name]
(2E)-3-[4-(Diethylamino)-2-methoxyphenyl]-2-(3-fluorphenyl)acrylonitril [German] [ACD/IUPAC Name]
Benzeneacetonitrile, α-[[4-(diethylamino)-2-methoxyphenyl]methylene]-3-fluoro-, (αE)- [ACD/Index Name]
(2E)-3-[4-(diethylamino)-2-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
(E)-3-[4-(diethylamino)-2-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
3-(4-Diethylamino-2-methoxy-phenyl)-2-(3-fluoro-phenyl)-acrylonitrile
801243-25-4 [RN]

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

ZINC01058598 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 453.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 227.9±28.7 °C
    Index of Refraction: 1.597
    Molar Refractivity: 97.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.17
    ACD/LogD (pH 5.5): 5.18
    ACD/BCF (pH 5.5): 5010.02
    ACD/KOC (pH 5.5): 15140.86
    ACD/LogD (pH 7.4): 5.22
    ACD/BCF (pH 7.4): 5417.81
    ACD/KOC (pH 7.4): 16373.24
    Polar Surface Area: 36 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 285.1±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-008  (Modified Grain method)
    Subcooled liquid VP: 1.44E-006 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):  0.2362
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3147 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.023E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -7.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0168
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6800  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1171  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1103
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9890
 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):  0.000192 Pa (1.44E-006 mm Hg)
  Log Koa (Koawin est  ): 12.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0156 
       Octanol/air (Koa) model:  1.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.361 
       Mackay model           :  0.556 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.4406 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.260000 E-17 cm3/molecule-sec
      Half-Life =     0.910 Days (at 7E11 mol/cm3)
      Half-Life =     21.829 Hrs
   Fraction sorbed to airborne particulates (phi): 0.458 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.581E+004
      Log Koc:  4.412 

 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 = 3.183 (BCF = 1526)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.978E+006  hours   (8.244E+004 days)
    Half-Life from Model Lake : 2.158E+007  hours   (8.993E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.00112         1.05         1000       
   Water     3.02            4.32e+003    1000       
   Soil      80.9            8.64e+003    1000       
   Sediment  16              3.89e+004    0          
     Persistence Time: 8.8e+003 hr

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