ChemSpider 2D Image | 2-Amino-3-bromo-5-methylbenzoic acid | C8H8BrNO2

2-Amino-3-bromo-5-methylbenzoic acid

  • Molecular FormulaC8H8BrNO2
  • Average mass230.059 Da
  • Monoisotopic mass228.973831 Da
  • ChemSpider ID2054799

More details:

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

13091-43-5 [RN]
2-Amino-3-brom-5-methylbenzoesäure [German] [ACD/IUPAC Name]
2-Amino-3-bromo-5-methylbenzoic acid [ACD/IUPAC Name]
Acide 2-amino-3-bromo-5-méthylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-amino-3-bromo-5-methyl- [ACD/Index Name]
[13091-43-5] [RN]
2 - Amino - 3 - bromo - 5 - methylbenzoic acid
2-Amino-3-bromo-5-methyl benzoic acid
2-Amino-3-Bromo-5-Methyl-Benzoic Acid
2-Amino-3-Bromo-5-Methylbenzoic Acid (en)
More...

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

MFCD00051705 [DBID]
631531_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 350.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 165.6±27.9 °C
Index of Refraction: 1.651
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 3.21
ACD/KOC (pH 5.5): 35.83
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 136.7±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.72E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000107 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):  123.6
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  232.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-011  atm-m3/mole
   Group Method:   8.29E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.381E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -9.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5255
   Biowin2 (Non-Linear Model)     :   0.3008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4328  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1931  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4717
   Biowin6 (MITI Non-Linear Model):   0.2999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2612
 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):  0.0143 Pa (0.000107 mm Hg)
  Log Koa (Koawin est  ): 11.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00021 
       Octanol/air (Koa) model:  0.225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00754 
       Mackay model           :  0.0165 
       Octanol/air (Koa) model:  0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0882 E-12 cm3/molecule-sec
      Half-Life =     5.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    61.466 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.72
      Log Koc:  1.030 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.071E+008  hours   (4.463E+006 days)
    Half-Life from Model Lake : 1.169E+009  hours   (4.869E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       6.56e-005       123          1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.204           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

Click to predict properties on the Chemicalize site


Advertisement