ChemSpider 2D Image | (2E)-2-(4-Bromophenyl)-3-(5-methyl-2-furyl)acrylonitrile | C14H10BrNO

(2E)-2-(4-Bromophenyl)-3-(5-methyl-2-furyl)acrylonitrile

  • Molecular FormulaC14H10BrNO
  • Average mass288.139 Da
  • Monoisotopic mass286.994568 Da
  • ChemSpider ID4674258

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(4-Bromophenyl)-3-(5-methyl-2-furyl)acrylonitrile [ACD/IUPAC Name]
(2E)-2-(4-Bromophényl)-3-(5-méthyl-2-furyl)acrylonitrile [French] [ACD/IUPAC Name]
(2E)-2-(4-Bromphenyl)-3-(5-methyl-2-furyl)acrylonitril [German] [ACD/IUPAC Name]
Benzeneacetonitrile, 4-bromo-α-[(5-methyl-2-furanyl)methylene]-, (αE)- [ACD/Index Name]
(2E)-2-(4-bromophenyl)-3-(5-methylfuran-2-yl)prop-2-enenitrile

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

ZINC04821166 [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: 369.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 177.0±27.9 °C
Index of Refraction: 1.631
Molar Refractivity: 71.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3843.80
ACD/KOC (pH 5.5): 12810.48
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3843.80
ACD/KOC (pH 7.4): 12810.48
Polar Surface Area: 37 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 201.1±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-006  (Modified Grain method)
    Subcooled liquid VP: 3.42E-005 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):  1.341
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.312 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 :   1.21E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.585E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -5.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8617
   Biowin2 (Non-Linear Model)     :   0.9213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2692  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1448  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1903
   Biowin6 (MITI Non-Linear Model):   0.0474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1818
 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):  0.00456 Pa (3.42E-005 mm Hg)
  Log Koa (Koawin est  ): 9.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000658 
       Octanol/air (Koa) model:  0.00128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0232 
       Mackay model           :  0.05 
       Octanol/air (Koa) model:  0.0927 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.5959 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.120 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): 0.0366 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.794E+004
      Log Koc:  4.254 

 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 = 2.695 (BCF = 495.7)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8215  hours   (342.3 days)
    Half-Life from Model Lake : 8.977E+004  hours   (3740 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.0742          2.03         1000       
   Water     15.2            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  9.29            8.1e+003     0          
     Persistence Time: 1.2e+003 hr

Click to predict properties on the Chemicalize site


Advertisement