ChemSpider 2D Image | Methyl 3-amino-5-bromobenzoate | C8H8BrNO2

Methyl 3-amino-5-bromobenzoate

  • Molecular FormulaC8H8BrNO2
  • Average mass230.059 Da
  • Monoisotopic mass228.973831 Da
  • ChemSpider ID11664590

More details:

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

3-Amino-5-bromobenzoate de méthyle [French] [ACD/IUPAC Name]
706791-83-5 [RN]
Benzoic acid, 3-amino-5-bromo-, methyl ester [ACD/Index Name]
Methyl 3-amino-5-bromobenzoate [ACD/IUPAC Name]
Methyl-3-amino-5-brombenzoat [German] [ACD/IUPAC Name]
[706791-83-5] [RN]
3-AMINO-5-BROMOBENZOATE
3-Amino-5-bromobenzoic acid methyl ester
3-Amino-5-bromo-benzoic acid methyl ester
4-Bromo-2-methyl-1H-indole [ACD/IUPAC Name]
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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: 332.3±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.5±3.0 kJ/mol
    Flash Point: 154.8±22.3 °C
    Index of Refraction: 1.601
    Molar Refractivity: 50.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 35.74
    ACD/KOC (pH 5.5): 450.10
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 35.77
    ACD/KOC (pH 7.4): 450.43
    Polar Surface Area: 52 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 145.8±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000351  (Modified Grain method)
    Subcooled liquid VP: 0.00151 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):  404.7
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1474.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-009  atm-m3/mole
   Group Method:   3.08E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.625E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -6.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4681
   Biowin2 (Non-Linear Model)     :   0.5588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5600  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4829  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4056
   Biowin6 (MITI Non-Linear Model):   0.2662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3643
 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):  0.201 Pa (0.00151 mm Hg)
  Log Koa (Koawin est  ): 8.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-005 
       Octanol/air (Koa) model:  0.000195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000538 
       Mackay model           :  0.00119 
       Octanol/air (Koa) model:  0.0153 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2055 E-12 cm3/molecule-sec
      Half-Life =     0.703 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.441 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000864 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.99
      Log Koc:  1.531 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.392E-001  L/mol-sec
  Kb Half-Life at pH 8:      33.534  days   
  Kb Half-Life at pH 7:     335.338  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.991 (BCF = 9.802)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.883E+005  hours   (1.201E+004 days)
    Half-Life from Model Lake : 3.146E+006  hours   (1.311E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.0267          16.9         1000       
   Water     20              900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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