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Search term: MF = 'C_{20}H_{21}BrN_{2}O_{2}'
ChemSpider 2D Image | 2-Bromo-N-[2-(cyclohexylcarbamoyl)phenyl]benzamide | C20H21BrN2O2

2-Bromo-N-[2-(cyclohexylcarbamoyl)phenyl]benzamide

  • Molecular FormulaC20H21BrN2O2
  • Average mass401.297 Da
  • Monoisotopic mass400.078644 Da
  • ChemSpider ID1032017

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

2-Brom-N-[2-(cyclohexylcarbamoyl)phenyl]benzamid [German] [ACD/IUPAC Name]
2-Bromo-N-[2-(cyclohexylcarbamoyl)phenyl]benzamide [ACD/IUPAC Name]
2-Bromo-N-[2-(cyclohexylcarbamoyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-bromo-N-[2-[(cyclohexylamino)carbonyl]phenyl]- [ACD/Index Name]
(2-bromophenyl)-N-[2-(N-cyclohexylcarbamoyl)phenyl]carboxamide
2-(2-BROMOBENZAMIDO)-N-CYCLOHEXYLBENZAMIDE
2-[(2-bromobenzoyl)amino]-N-cyclohexylbenzamide
2-bromo-N-{2-[(cyclohexylamino)carbonyl]phenyl}benzamide
714278-43-0 [RN]
AC1LNSPQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42613164 [DBID]
ZINC01004048 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 500.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 256.5±25.9 °C
    Index of Refraction: 1.634
    Molar Refractivity: 101.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.79
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1247.58
    ACD/KOC (pH 5.5): 5724.84
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1247.56
    ACD/KOC (pH 7.4): 5724.76
    Polar Surface Area: 58 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 57.4±5.0 dyne/cm
    Molar Volume: 284.3±5.0 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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-013  (Modified Grain method)
    Subcooled liquid VP: 1.21E-010 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):  0.04157
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.198 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.687E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -10.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8665
   Biowin2 (Non-Linear Model)     :   0.7340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0679  (months      )
   Biowin4 (Primary Survey Model) :   3.5261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1151
   Biowin6 (MITI Non-Linear Model):   0.0225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6237
 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):  1.61E-008 Pa (1.21E-010 mm Hg)
  Log Koa (Koawin est  ): 15.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  186 
       Octanol/air (Koa) model:  2.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.0366 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.466 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1212
      Log Koc:  3.084 

 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 = 3.681 (BCF = 4800)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.235E+008  hours   (3.848E+007 days)
    Half-Life from Model Lake : 1.007E+010  hours   (4.198E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.0279          6.93         1000       
   Water     3.63            1.44e+003    1000       
   Soil      52.4            2.88e+003    1000       
   Sediment  44              1.3e+004     0          
     Persistence Time: 4.12e+003 hr

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