ChemSpider 2D Image | (2E)-2-(4-Chlorophenyl)-3-(2,4-diisopropoxyphenyl)acrylonitrile | C21H22ClNO2

(2E)-2-(4-Chlorophenyl)-3-(2,4-diisopropoxyphenyl)acrylonitrile

  • Molecular FormulaC21H22ClNO2
  • Average mass355.858 Da
  • Monoisotopic mass355.133911 Da
  • ChemSpider ID1652768

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(4-Chlorophenyl)-3-(2,4-diisopropoxyphenyl)acrylonitrile [ACD/IUPAC Name]
(2E)-2-(4-Chlorophényl)-3-(2,4-diisopropoxyphényl)acrylonitrile [French] [ACD/IUPAC Name]
(2E)-2-(4-Chlorphenyl)-3-(2,4-diisopropoxyphenyl)acrylonitril [German] [ACD/IUPAC Name]
Benzeneacetonitrile, α-[[2,4-bis(1-methylethoxy)phenyl]methylene]-4-chloro-, (αE)- [ACD/Index Name]
(2E)-3-[2,4-bis(propan-2-yloxy)phenyl]-2-(4-chlorophenyl)prop-2-enenitrile

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

ZINC02858561 [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: 487.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 248.8±28.7 °C
Index of Refraction: 1.577
Molar Refractivity: 103.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.60
ACD/LogD (pH 5.5): 6.12
ACD/BCF (pH 5.5): 26475.54
ACD/KOC (pH 5.5): 50986.77
ACD/LogD (pH 7.4): 6.12
ACD/BCF (pH 7.4): 26475.54
ACD/KOC (pH 7.4): 50986.77
Polar Surface Area: 42 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 312.6±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) =  6.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-008  (Modified Grain method)
    Subcooled liquid VP: 4.68E-007 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):  0.01494
       log Kow used: 6.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024709 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 :   2.22E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.576E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.23  (KowWin est)
  Log Kaw used:  -7.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9665
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0075  (months      )
   Biowin4 (Primary Survey Model) :   3.2580  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0857
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6017
 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):  6.24E-005 Pa (4.68E-007 mm Hg)
  Log Koa (Koawin est  ): 13.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0481 
       Octanol/air (Koa) model:  4.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.635 
       Mackay model           :  0.794 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.2411 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.539 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): 0.714 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.589E+004
      Log Koc:  4.934 

 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 = 4.094 (BCF = 1.242e+004)
       log Kow used: 6.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.975E+005  hours   (2.073E+004 days)
    Half-Life from Model Lake : 5.428E+006  hours   (2.262E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.92  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.15  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       0.00696         1.03         1000       
   Water     2.21            1.44e+003    1000       
   Soil      39.7            2.88e+003    1000       
   Sediment  58.1            1.3e+004     0          
     Persistence Time: 4.57e+003 hr

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