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Search term: MF = 'C_{21}H_{16}BrNO_{3}'
ChemSpider 2D Image | (2E)-3-[5-(2-Bromophenyl)-2-furyl]-2-(3,4-dimethoxyphenyl)acrylonitrile | C21H16BrNO3

(2E)-3-[5-(2-Bromophenyl)-2-furyl]-2-(3,4-dimethoxyphenyl)acrylonitrile

  • Molecular FormulaC21H16BrNO3
  • Average mass410.261 Da
  • Monoisotopic mass409.031342 Da
  • ChemSpider ID1274746

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[5-(2-Bromophenyl)-2-furyl]-2-(3,4-dimethoxyphenyl)acrylonitrile [ACD/IUPAC Name]
(2E)-3-[5-(2-Bromophényl)-2-furyl]-2-(3,4-diméthoxyphényl)acrylonitrile [French] [ACD/IUPAC Name]
(2E)-3-[5-(2-Bromphenyl)-2-furyl]-2-(3,4-dimethoxyphenyl)acrylonitril [German] [ACD/IUPAC Name]
Benzeneacetonitrile, α-[[5-(2-bromophenyl)-2-furanyl]methylene]-3,4-dimethoxy-, (αE)- [ACD/Index Name]
(2E)-3-[5-(2-bromophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
(E)-3-(5-(2-bromophenyl)furan-2-yl)-2-(3,4-dimethoxyphenyl)acrylonitrile
(E)-3-[5-(2-bromophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
3-[5-(2-bromophenyl)-2-furyl]-2-(3,4-dimethoxyphenyl)acrylonitrile
3-[5-(2-Bromo-phenyl)-furan-2-yl]-2-(3,4-dimethoxy-phenyl)-acrylonitrile
327061-74-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04754528 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 522.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 270.1±30.1 °C
    Index of Refraction: 1.620
    Molar Refractivity: 104.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.29
    ACD/LogD (pH 5.5): 5.43
    ACD/BCF (pH 5.5): 7900.96
    ACD/KOC (pH 5.5): 21456.07
    ACD/LogD (pH 7.4): 5.43
    ACD/BCF (pH 7.4): 7900.96
    ACD/KOC (pH 7.4): 21456.07
    Polar Surface Area: 55 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 298.2±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-010  (Modified Grain method)
    Subcooled liquid VP: 1.67E-008 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):  0.04527
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.049092 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 :   2.95E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.813E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -8.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0127
   Biowin2 (Non-Linear Model)     :   0.9905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9579  (months      )
   Biowin4 (Primary Survey Model) :   3.1913  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2015
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1006
 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):  2.23E-006 Pa (1.67E-008 mm Hg)
  Log Koa (Koawin est  ): 14.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35 
       Octanol/air (Koa) model:  37.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.7586 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.551 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.209E+005
      Log Koc:  5.344 

 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 = 3.359 (BCF = 2284)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.02E+007  hours   (1.675E+006 days)
    Half-Life from Model Lake : 4.385E+008  hours   (1.827E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.00668         2.72         1000       
   Water     5.3             1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  28.7            1.3e+004     0          
     Persistence Time: 3.62e+003 hr

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