ChemSpider 2D Image | N-(4-Bromophenyl)-4-(4-cyanophenoxy)benzamide | C20H13BrN2O2

N-(4-Bromophenyl)-4-(4-cyanophenoxy)benzamide

  • Molecular FormulaC20H13BrN2O2
  • Average mass393.233 Da
  • Monoisotopic mass392.016022 Da
  • ChemSpider ID1074268

More details:

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

Benzamide, N-(4-bromophenyl)-4-(4-cyanophenoxy)- [ACD/Index Name]
N-(4-Bromophenyl)-4-(4-cyanophenoxy)benzamide [ACD/IUPAC Name]
N-(4-Bromophényl)-4-(4-cyanophénoxy)benzamide [French] [ACD/IUPAC Name]
N-(4-Bromphenyl)-4-(4-cyanphenoxy)benzamid [German] [ACD/IUPAC Name]
N-(4-bromophenyl)[4-(4-cyanophenoxy)phenyl]carboxamide
N-(4-Bromo-phenyl)-4-(4-cyano-phenoxy)-benzamide

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

ZINC01098845 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 469.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.5±27.3 °C
Index of Refraction: 1.686
Molar Refractivity: 98.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 5.11
ACD/BCF (pH 5.5): 4485.35
ACD/KOC (pH 5.5): 14307.00
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4485.32
ACD/KOC (pH 7.4): 14306.91
Polar Surface Area: 62 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 67.2±5.0 dyne/cm
Molar Volume: 259.1±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-012  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  0.06728
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030235 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.076E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -11.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0991
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9994  (months      )
   Biowin4 (Primary Survey Model) :   3.3442  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2012
   Biowin6 (MITI Non-Linear Model):   0.0311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6989
 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):  1.71E-007 Pa (1.28E-009 mm Hg)
  Log Koa (Koawin est  ): 16.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.6 
       Octanol/air (Koa) model:  9.04E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8254 E-12 cm3/molecule-sec
      Half-Life =     1.367 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.402 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5415
      Log Koc:  3.734 

 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 = 3.299 (BCF = 1990)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.127E+010  hours   (4.697E+008 days)
    Half-Life from Model Lake :  1.23E+011  hours   (5.124E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.000408        32.8         1000       
   Water     5.38            1.44e+003    1000       
   Soil      69.9            2.88e+003    1000       
   Sediment  24.7            1.3e+004     0          
     Persistence Time: 3.76e+003 hr

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