ChemSpider 2D Image | Ethyl 4-amino-3-bromobenzoate | C9H10BrNO2

Ethyl 4-amino-3-bromobenzoate

  • Molecular FormulaC9H10BrNO2
  • Average mass244.085 Da
  • Monoisotopic mass242.989487 Da
  • ChemSpider ID212241

More details:

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

4-Amino-3-bromobenzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-amino-3-bromo-, ethyl ester [ACD/Index Name]
Ethyl 4-amino-3-bromobenzoate [ACD/IUPAC Name]
Ethyl-4-amino-3-brombenzoat [German] [ACD/IUPAC Name]
[7149-03-3] [RN]
107033-10-3 [RN]
4-Amino-3-Bromobenzoic Acid Ethyl Ester
4-AMINO-3-BROMO-BENZOIC ACID ETHYL ESTER
4-amino-3-bromo-benzoicacidethylester
7149-03-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

03.03.7149 [DBID]
7149/3/3 0:00:00 [DBID]
CCRIS 4693 [DBID]
NSC51689 [DBID]
PubChem Substance ID 24859066 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 345.2±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.9±3.0 kJ/mol
    Flash Point: 162.6±22.3 °C
    Index of Refraction: 1.588
    Molar Refractivity: 54.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 46.49
    ACD/KOC (pH 5.5): 543.37
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 46.49
    ACD/KOC (pH 7.4): 543.38
    Polar Surface Area: 52 Å2
    Polarizability: 21.6±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 162.3±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000158  (Modified Grain method)
    Subcooled liquid VP: 0.000718 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):  129.2
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  454.36 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 :   6.49E-009  atm-m3/mole
   Group Method:   4.15E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.928E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -6.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4614
   Biowin2 (Non-Linear Model)     :   0.5093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5290  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4133
   Biowin6 (MITI Non-Linear Model):   0.2710
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3902
 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):  0.0957 Pa (0.000718 mm Hg)
  Log Koa (Koawin est  ): 9.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13E-005 
       Octanol/air (Koa) model:  0.000453 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00113 
       Mackay model           :  0.0025 
       Octanol/air (Koa) model:  0.035 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6355 E-12 cm3/molecule-sec
      Half-Life =     0.919 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.031 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.99
      Log Koc:  1.806 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.435E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.530  years  
  Kb Half-Life at pH 7:      15.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.369 (BCF = 23.41)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.204E+005  hours   (9184 days)
    Half-Life from Model Lake : 2.405E+006  hours   (1.002E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       0.0317          22.1         1000       
   Water     14.7            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.174           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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