ChemSpider 2D Image | Methyl 3-bromo-5-cyanobenzoate | C9H6BrNO2

Methyl 3-bromo-5-cyanobenzoate

  • Molecular FormulaC9H6BrNO2
  • Average mass240.053 Da
  • Monoisotopic mass238.958176 Da
  • ChemSpider ID10698491

More details:

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

3-Bromo-5-cyanobenzoate de méthyle [French] [ACD/IUPAC Name]
453566-15-9 [RN]
Benzoic acid, 3-bromo-5-cyano-, methyl ester [ACD/Index Name]
Methyl 3-bromo-5-cyanobenzoate [ACD/IUPAC Name]
Methyl-3-brom-5-cyanbenzoat [German] [ACD/IUPAC Name]
[453566-15-9] [RN]
1-Methyl-3-propyl-1H-pyrazole-5-carboxylic acid ethyl ester
3-BROMO-5-CYANO BENZOIC ACID METHYL ESTER
3-Bromo-5-cyanobenzoic acid methyl ester
AGN-PC-03I2BR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 301.3±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.1±3.0 kJ/mol
    Flash Point: 136.0±23.7 °C
    Index of Refraction: 1.587
    Molar Refractivity: 50.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.21
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 49.72
    ACD/KOC (pH 5.5): 570.19
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 49.72
    ACD/KOC (pH 7.4): 570.19
    Polar Surface Area: 50 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 55.8±5.0 dyne/cm
    Molar Volume: 149.2±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000269  (Modified Grain method)
    Subcooled liquid VP: 0.00115 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):  169.5
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  308.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-007  atm-m3/mole
   Group Method:   6.29E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.013E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -5.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0041
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5905  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5116  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6052
   Biowin6 (MITI Non-Linear Model):   0.5393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6421
 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):  0.153 Pa (0.00115 mm Hg)
  Log Koa (Koawin est  ): 7.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-005 
       Octanol/air (Koa) model:  8.34E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000706 
       Mackay model           :  0.00156 
       Octanol/air (Koa) model:  0.000667 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2531 E-12 cm3/molecule-sec
      Half-Life =    42.254 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.48
      Log Koc:  1.872 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.795E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.673  days   
  Kb Half-Life at pH 7:      16.729  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.044 (BCF = 11.07)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.442E+004  hours   (601 days)
    Half-Life from Model Lake : 1.575E+005  hours   (6562 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.474           1.01e+003    1000       
   Water     19.8            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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