ChemSpider 2D Image | 3-(2-Bromo-4,5-dimethoxyphenyl)propionitrile | C11H12BrNO2

3-(2-Bromo-4,5-dimethoxyphenyl)propionitrile

  • Molecular FormulaC11H12BrNO2
  • Average mass270.122 Da
  • Monoisotopic mass269.005127 Da
  • ChemSpider ID283631

More details:

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

2112613 [Beilstein]
2-Bromo-4,5-dimethoxybenzenepropanenitrile
3-(2-Brom-4,5-dimethoxyphenyl)propannitril [German] [ACD/IUPAC Name]
3-(2-Bromo-4,5-dimethoxyphenyl)propanenitrile
3-(2-Bromo-4,5-diméthoxyphényl)propanenitrile [French] [ACD/IUPAC Name]
3-(2-Bromo-4,5-dimethoxyphenyl)propionitrile [ACD/IUPAC Name]
35249-62-8 [RN]
Benzenepropanenitrile, 2-bromo-4,5-dimethoxy- [ACD/Index Name]
NC2R BE DO1 EO1 [WLN]
[35249-62-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS128362 [DBID]
AIDS-128362 [DBID]
Maybridge1_002076 [DBID]
MFCD00100650 [DBID] [MDL number]
NSC 268227 [DBID]
NSC268227 [DBID]
ZINC01559672 [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: 379.4±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.7±3.0 kJ/mol
    Flash Point: 183.3±26.5 °C
    Index of Refraction: 1.538
    Molar Refractivity: 61.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 63.34
    ACD/KOC (pH 5.5): 678.00
    ACD/LogD (pH 7.4): 2.67
    ACD/BCF (pH 7.4): 63.34
    ACD/KOC (pH 7.4): 678.00
    Polar Surface Area: 42 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 40.7±3.0 dyne/cm
    Molar Volume: 196.3±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000165 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):  61.03
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.724 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-009  atm-m3/mole
   Group Method:   2.18E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.415E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -6.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1341
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1928  (months      )
   Biowin4 (Primary Survey Model) :   3.3250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5484
   Biowin6 (MITI Non-Linear Model):   0.4238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7463
 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):  0.022 Pa (0.000165 mm Hg)
  Log Koa (Koawin est  ): 9.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  0.000512 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0049 
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  0.0393 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2555 E-12 cm3/molecule-sec
      Half-Life =     0.658 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  285.5
      Log Koc:  2.456 

 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 = 1.293 (BCF = 19.64)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4416  hours   (184 days)
    Half-Life from Model Lake : 4.831E+004  hours   (2013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.39  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.337           15.8         1000       
   Water     18.2            1.44e+003    1000       
   Soil      81.2            2.88e+003    1000       
   Sediment  0.186           1.3e+004     0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


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