ChemSpider 2D Image | Methyl (2E)-[2-(bromomethyl)phenyl](methoxyimino)acetate | C11H12BrNO3

Methyl (2E)-[2-(bromomethyl)phenyl](methoxyimino)acetate

  • Molecular FormulaC11H12BrNO3
  • Average mass286.122 Da
  • Monoisotopic mass285.000061 Da
  • ChemSpider ID9164969

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-[2-(Bromométhyl)phényl](méthoxyimino)acétate de méthyle [French] [ACD/IUPAC Name]
133409-72-0 [RN]
Benzeneacetic acid, 2-(bromomethyl)-α-(methoxyimino)-, methyl ester, (αE)- [ACD/Index Name]
Methyl (2E)-[2-(bromomethyl)phenyl](methoxyimino)acetate [ACD/IUPAC Name]
Methyl-(2E)-[2-(brommethyl)phenyl](methoxyimino)acetat [German] [ACD/IUPAC Name]
(E)-2-[2-(Bromomethyl)phenyl]-2-(methoxyimino)acetic Acid Methyl Ester
(E)-methyl 2-(2-(bromomethyl)phenyl)-2-(methoxyimino)acetate
(E)-Methyl 2-(methoxyimino)-2-[2-(bromomethyl)phenyl]acetate
(E)-methyl-2-(2-bromomethylphenyl)-2-methoxyiminoacetate
115199-26-3 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 343.7±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.8±3.0 kJ/mol
    Flash Point: 161.6±28.4 °C
    Index of Refraction: 1.536
    Molar Refractivity: 64.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 105.33
    ACD/KOC (pH 5.5): 975.77
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 105.33
    ACD/KOC (pH 7.4): 975.77
    Polar Surface Area: 48 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 38.8±7.0 dyne/cm
    Molar Volume: 207.0±7.0 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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.77E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000323 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):  2.413
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6063 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.91E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.368E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -4.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7393
   Biowin2 (Non-Linear Model)     :   0.1950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7360  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2794
   Biowin6 (MITI Non-Linear Model):   0.0308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8188
 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):  0.0431 Pa (0.000323 mm Hg)
  Log Koa (Koawin est  ): 8.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E-005 
       Octanol/air (Koa) model:  0.000234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00251 
       Mackay model           :  0.00554 
       Octanol/air (Koa) model:  0.0184 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2925 E-12 cm3/molecule-sec
      Half-Life =     3.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.983 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00403 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2692
      Log Koc:  3.430 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-004  L/mol-sec
  Kb Half-Life at pH 8:      77.391  years  
  Kb Half-Life at pH 7:     773.912  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.714 (BCF = 518.2)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.91E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1435  hours   (59.79 days)
    Half-Life from Model Lake :  1.58E+004  hours   (658.2 days)

 Removal In Wastewater Treatment:
    Total removal:              52.31  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.09            78           1000       
   Water     14.3            900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  9.12            8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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