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ChemSpider 2D Image | 2-amino-5-bromo-2'-chlorobenzophenone | C13H9BrClNO

2-amino-5-bromo-2'-chlorobenzophenone

  • Molecular FormulaC13H9BrClNO
  • Average mass310.574 Da
  • Monoisotopic mass308.955597 Da
  • ChemSpider ID143029

More details:

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

(2-Amino-5-bromophenyl)(2-chlorophenyl)methanone [ACD/IUPAC Name]
(2-Amino-5-bromophényl)(2-chlorophényl)méthanone [French] [ACD/IUPAC Name]
(2-Amino-5-bromphenyl)(2-chlorphenyl)methanon [German] [ACD/IUPAC Name]
2-Amino-5-bromine-2'-chloro benzophenone
2-amino-5-bromo-2'-chlorobenzophenone
60773-49-1 [RN]
Methanone, (2-amino-5-bromophenyl)(2-chlorophenyl)- [ACD/Index Name]
(2-amino-5-bromophenyl)-(2-chlorophenyl)methanone
(2-Amino-5-bromo-phenyl)-(2-chloro-phenyl)-methanone
(E)-1,5-diphenyl-3-(2-phenylethynyl)-3-pent-1-en-4-ynol
More...

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

CCRIS 4693 [DBID]
EU-0033457 [DBID]
ZINC00226167 [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: 456.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 229.7±27.3 °C
    Index of Refraction: 1.658
    Molar Refractivity: 72.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 712.98
    ACD/KOC (pH 5.5): 3835.60
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 712.98
    ACD/KOC (pH 7.4): 3835.60
    Polar Surface Area: 43 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 198.0±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-007  (Modified Grain method)
    Subcooled liquid VP: 9.89E-006 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):  1.312
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.835 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.657E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -8.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0800
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0128  (months      )
   Biowin4 (Primary Survey Model) :   2.9502  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0213
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9039
 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):  0.00132 Pa (9.89E-006 mm Hg)
  Log Koa (Koawin est  ): 12.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00228 
       Octanol/air (Koa) model:  1.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0759 
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3759 E-12 cm3/molecule-sec
      Half-Life =     0.364 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.369 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  797.1
      Log Koc:  2.902 

 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 = 1.985 (BCF = 96.53)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.083E+006  hours   (2.118E+005 days)
    Half-Life from Model Lake : 5.545E+007  hours   (2.31E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.000965        8.74         1000       
   Water     7.51            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  8.92            1.3e+004     0          
     Persistence Time: 3.13e+003 hr

    Click to predict properties on the Chemicalize site


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