ChemSpider 2D Image | 4-(Allyloxy)-2,3-dibromo-5-ethoxybenzonitrile | C12H11Br2NO2

4-(Allyloxy)-2,3-dibromo-5-ethoxybenzonitrile

  • Molecular FormulaC12H11Br2NO2
  • Average mass361.029 Da
  • Monoisotopic mass358.915649 Da
  • ChemSpider ID12558782

More details:

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

4-(Allyloxy)-2,3-dibrom-5-ethoxybenzonitril [German] [ACD/IUPAC Name]
4-(Allyloxy)-2,3-dibromo-5-ethoxybenzonitrile [ACD/IUPAC Name]
4-(Allyloxy)-2,3-dibromo-5-éthoxybenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 2,3-dibromo-5-ethoxy-4-(2-propen-1-yloxy)- [ACD/Index Name]
2,3-dibromo-5-ethoxy-4-prop-2-enyloxybenzenecarbonitrile

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

Density: 1.7±0.1 g/cm3
Boiling Point: 395.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 192.8±27.9 °C
Index of Refraction: 1.595
Molar Refractivity: 73.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 516.86
ACD/KOC (pH 5.5): 3046.76
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 516.86
ACD/KOC (pH 7.4): 3046.76
Polar Surface Area: 42 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 215.3±5.0 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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-006  (Modified Grain method)
    Subcooled liquid VP: 3.17E-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):  0.6115
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29549 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-008  atm-m3/mole
   Group Method:   9.52E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.895E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -5.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9258
   Biowin2 (Non-Linear Model)     :   0.9751
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9307  (months      )
   Biowin4 (Primary Survey Model) :   3.1089  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5598
   Biowin6 (MITI Non-Linear Model):   0.2831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8485
 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):  0.00423 Pa (3.17E-005 mm Hg)
  Log Koa (Koawin est  ): 9.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00071 
       Octanol/air (Koa) model:  0.00238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.025 
       Mackay model           :  0.0537 
       Octanol/air (Koa) model:  0.16 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6101 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.324 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0394 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  888.7
      Log Koc:  2.949 

 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 = 2.612 (BCF = 409.7)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      118.8  hours   (4.95 days)
    Half-Life from Model Lake :       1455  hours   (60.64 days)

 Removal In Wastewater Treatment:
    Total removal:              45.47  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.75  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.14            5.15         1000       
   Water     12.1            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  7.45            1.3e+004     0          
     Persistence Time: 1.72e+003 hr

Click to predict properties on the Chemicalize site


Advertisement