ChemSpider 2D Image | CB2557670 | C7H6BrNO2

CB2557670

  • Molecular FormulaC7H6BrNO2
  • Average mass216.032 Da
  • Monoisotopic mass214.958176 Da
  • ChemSpider ID72150

More details:

Featured data source
The Merck Index Online

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

227-338-3 [EINECS]
2-Amino-5-brombenzoesäure [German] [ACD/IUPAC Name]
2-Amino-5-bromobenzoic acid [ACD/IUPAC Name]
2-Amino-5-bromo-benzoic acid
5794-88-7 [RN]
5-Bromo-2-aminobenzoic acid
5-Bromoanthranilic Acid
Acide 2-amino-5-bromobenzoïque [French] [ACD/IUPAC Name]
Anthranilic acid, 5-bromo-
Benzoic acid, 2-amino-5-bromo- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00007823 [DBID]
Q30190723F [DBID]
07145_FLUKA [DBID]
260118_ALDRICH [DBID]
BRN 0639028 [DBID]
CCRIS 4693 [DBID]
MLS000595061 [DBID]
NSC97201 [DBID]
SMR000184444 [DBID]
UNII:Q30190723F [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point: 342.4±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 160.9±25.1 °C
Index of Refraction: 1.672
Molar Refractivity: 45.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.73
ACD/LogD (pH 7.4): -0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 67.9±3.0 dyne/cm
Molar Volume: 120.4±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-006  (Modified Grain method)
    MP  (exp database):  219.5 deg C
    Subcooled liquid VP: 0.000203 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):  430.8
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  731.59 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 :   1.53E-011  atm-m3/mole
   Group Method:   7.73E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.122E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -9.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4775
   Biowin2 (Non-Linear Model)     :   0.2277
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5387  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4801
   Biowin6 (MITI Non-Linear Model):   0.3475
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5376
 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):  0.0271 Pa (0.000203 mm Hg)
  Log Koa (Koawin est  ): 11.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000111 
       Octanol/air (Koa) model:  0.0698 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00399 
       Mackay model           :  0.00879 
       Octanol/air (Koa) model:  0.848 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9440 E-12 cm3/molecule-sec
      Half-Life =     0.896 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00639 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.113E+008  hours   (4.639E+006 days)
    Half-Life from Model Lake : 1.214E+009  hours   (5.06E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       7.26e-005       21.5         1000       
   Water     19              900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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