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Search term: MF = 'C_{13}H_{9}BrClNO'
ChemSpider 2D Image | 2-Bromo-N-(4-chlorophenyl)benzamide | C13H9BrClNO

2-Bromo-N-(4-chlorophenyl)benzamide

  • Molecular FormulaC13H9BrClNO
  • Average mass310.574 Da
  • Monoisotopic mass308.955597 Da
  • ChemSpider ID667754

More details:

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

2-Brom-N-(4-chlorphenyl)benzamid [German] [ACD/IUPAC Name]
2-Bromo-N-(4-chlorophenyl)benzamide [ACD/IUPAC Name]
2-Bromo-N-(4-chlorophényl)benzamide [French] [ACD/IUPAC Name]
66569-06-0 [RN]
Benzamide, 2-bromo-N-(4-chlorophenyl)- [ACD/Index Name]
(2-bromophenyl)-N-(4-chlorophenyl)carboxamide
[66569-06-0] [RN]
2-Bromo-N-(4-chloro-phenyl)-benzamide
98%
c13h9brclno
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_013096 [DBID]
ZINC00237948 [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: 333.8±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.7±3.0 kJ/mol
    Flash Point: 155.7±23.7 °C
    Index of Refraction: 1.670
    Molar Refractivity: 73.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 3.94
    ACD/BCF (pH 5.5): 585.28
    ACD/KOC (pH 5.5): 3330.28
    ACD/LogD (pH 7.4): 3.94
    ACD/BCF (pH 7.4): 585.26
    ACD/KOC (pH 7.4): 3330.17
    Polar Surface Area: 29 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 196.4±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-008  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  2.576
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.094 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.091E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -7.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5171
   Biowin2 (Non-Linear Model)     :   0.0829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1160  (months      )
   Biowin4 (Primary Survey Model) :   3.2862  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1535
   Biowin6 (MITI Non-Linear Model):   0.0352
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8975
 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):  0.000231 Pa (1.73E-006 mm Hg)
  Log Koa (Koawin est  ): 12.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.013 
       Octanol/air (Koa) model:  0.282 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.32 
       Mackay model           :  0.51 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7442 E-12 cm3/molecule-sec
      Half-Life =     2.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.055 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.415 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  972.2
      Log Koc:  2.988 

 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 = 2.560 (BCF = 363.5)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.858E+006  hours   (1.191E+005 days)
    Half-Life from Model Lake : 3.118E+007  hours   (1.299E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.00265         54.1         1000       
   Water     8.19            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  4.28            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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