Found 1135 results

Search term: MF = 'C_{15}H_{12}BrClN_{2}O_{2}'
ChemSpider 2D Image | 4-Bromo-N-{2-[(3-chlorophenyl)amino]-2-oxoethyl}benzamide | C15H12BrClN2O2

4-Bromo-N-{2-[(3-chlorophenyl)amino]-2-oxoethyl}benzamide

  • Molecular FormulaC15H12BrClN2O2
  • Average mass367.625 Da
  • Monoisotopic mass365.977051 Da
  • ChemSpider ID2260311

More details:

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

4-Brom-N-{2-[(3-chlorphenyl)amino]-2-oxoethyl}benzamid [German] [ACD/IUPAC Name]
4-Bromo-N-{2-[(3-chlorophenyl)amino]-2-oxoethyl}benzamide [ACD/IUPAC Name]
4-Bromo-N-{2-[(3-chlorophényl)amino]-2-oxoéthyl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-bromo-N-[2-[(3-chlorophenyl)amino]-2-oxoethyl]- [ACD/Index Name]
2-[(4-bromophenyl)carbonylamino]-N-(3-chlorophenyl)acetamide
2-[(4-BROMOPHENYL)FORMAMIDO]-N-(3-CHLOROPHENYL)ACETAMIDE
4-Bromo-N-[(3-chloro-phenylcarbamoyl)-methyl]-benzamide
4-bromo-N-[2-(3-chloroanilino)-2-oxoethyl]benzamide
4-bromo-N-{2-[(3-chlorophenyl)amino]-2-oxoethyl}benzamide (non-preferred name)
838888-35-0 [RN]

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

ZINC04855485 [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: 591.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.2±3.0 kJ/mol
    Flash Point: 311.6±28.7 °C
    Index of Refraction: 1.654
    Molar Refractivity: 86.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 180.37
    ACD/KOC (pH 5.5): 1434.06
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 180.37
    ACD/KOC (pH 7.4): 1434.04
    Polar Surface Area: 58 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 235.4±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.37E-012  (Modified Grain method)
    Subcooled liquid VP: 1.71E-009 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):  13.13
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.271 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.452E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -9.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7001
   Biowin2 (Non-Linear Model)     :   0.3723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9357  (months      )
   Biowin4 (Primary Survey Model) :   3.4093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1598
   Biowin6 (MITI Non-Linear Model):   0.0255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4394
 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):  2.28E-007 Pa (1.71E-009 mm Hg)
  Log Koa (Koawin est  ): 12.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.2 
       Octanol/air (Koa) model:  1.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2255 E-12 cm3/molecule-sec
      Half-Life =     0.587 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1123
      Log Koc:  3.050 

 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 = 1.614 (BCF = 41.15)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.954E+008  hours   (1.231E+007 days)
    Half-Life from Model Lake : 3.223E+009  hours   (1.343E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.0145          14.1         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.279           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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