ChemSpider 2D Image | 2-Amino-5-bromobenzenemethanol | C7H8BrNO

2-Amino-5-bromobenzenemethanol

  • Molecular FormulaC7H8BrNO
  • Average mass202.048 Da
  • Monoisotopic mass200.978912 Da
  • ChemSpider ID9206048

More details:

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

(2-Amino-5-bromophenyl)methanol [ACD/IUPAC Name]
(2-Amino-5-bromophényl)méthanol [French] [ACD/IUPAC Name]
(2-Amino-5-bromphenyl)methanol [German] [ACD/IUPAC Name]
20712-12-3 [RN]
2-Amino-5-bromobenzenemethanol
Benzenemethanol, 2-amino-5-bromo- [ACD/Index Name]
MFCD08234509 [MDL number]
(2-amino-5-bromophenyl)methan-1-ol
(2-amino-5-bromo-phenyl)methanol
(2-Amino-5-bromo-phenyl)-methanol
More...

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

20712-12-3, 226713-43-5 [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: 329.6±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±3.0 kJ/mol
    Flash Point: 153.1±23.7 °C
    Index of Refraction: 1.654
    Molar Refractivity: 44.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.87
    ACD/LogD (pH 5.5): 0.85
    ACD/BCF (pH 5.5): 2.59
    ACD/KOC (pH 5.5): 68.65
    ACD/LogD (pH 7.4): 0.85
    ACD/BCF (pH 7.4): 2.61
    ACD/KOC (pH 7.4): 69.21
    Polar Surface Area: 46 Å2
    Polarizability: 17.7±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 121.7±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-005  (Modified Grain method)
    Subcooled liquid VP: 6.34E-005 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):  5434
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2065e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-011  atm-m3/mole
   Group Method:   7.92E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.534E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -8.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4660
   Biowin2 (Non-Linear Model)     :   0.0889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6417  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2502
   Biowin6 (MITI Non-Linear Model):   0.1429
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3974
 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):  0.00845 Pa (6.34E-005 mm Hg)
  Log Koa (Koawin est  ): 9.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000355 
       Octanol/air (Koa) model:  0.0022 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0127 
       Mackay model           :  0.0276 
       Octanol/air (Koa) model:  0.15 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9979 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0201 (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 = -0.543 (BCF = 0.2866)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.051E+008  hours   (4.378E+006 days)
    Half-Life from Model Lake : 1.146E+009  hours   (4.776E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000103        6.26         1000       
   Water     40.1            900          1000       
   Soil      59.9            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


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