ChemSpider 2D Image | 3-Bromo-N-[4-(ethylcarbamoyl)phenyl]-4-isobutoxybenzamide | C20H23BrN2O3

3-Bromo-N-[4-(ethylcarbamoyl)phenyl]-4-isobutoxybenzamide

  • Molecular FormulaC20H23BrN2O3
  • Average mass419.312 Da
  • Monoisotopic mass418.089203 Da
  • ChemSpider ID20720707

More details:

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

3-Brom-N-[4-(ethylcarbamoyl)phenyl]-4-isobutoxybenzamid [German] [ACD/IUPAC Name]
3-Bromo-N-[4-(ethylcarbamoyl)phenyl]-4-isobutoxybenzamide [ACD/IUPAC Name]
3-Bromo-N-[4-(éthylcarbamoyl)phényl]-4-isobutoxybenzamide [French] [ACD/IUPAC Name]
Benzamide, 3-bromo-N-[4-[(ethylamino)carbonyl]phenyl]-4-(2-methylpropoxy)- [ACD/Index Name]
3-BROMO-N-[4-(ETHYLCARBAMOYL)PHENYL]-4-(2-METHYLPROPOXY)BENZAMIDE
3-bromo-N-{4-[(ethylamino)carbonyl]phenyl}-4-isobutoxybenzamide
ZINC13631550

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 509.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 262.0±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 107.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 496.04
ACD/KOC (pH 5.5): 2958.37
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 496.03
ACD/KOC (pH 7.4): 2958.35
Polar Surface Area: 67 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 315.2±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-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):  0.195
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.053E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -11.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9898
   Biowin2 (Non-Linear Model)     :   0.9529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9700  (months      )
   Biowin4 (Primary Survey Model) :   3.5772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1868
   Biowin6 (MITI Non-Linear Model):   0.0347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1422
 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  ): 16.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  186 
       Octanol/air (Koa) model:  2.76E+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 =  40.5663 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.164 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    :  1875
      Log Koc:  3.273 

 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 = 2.975 (BCF = 944)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.366E+009  hours   (3.903E+008 days)
    Half-Life from Model Lake : 1.022E+011  hours   (4.257E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.00636         6.33         1000       
   Water     7.12            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  13              1.3e+004     0          
     Persistence Time: 3.18e+003 hr

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