ChemSpider 2D Image | 2-(3-Methylbutoxy)-N-[2-(propylcarbamoyl)phenyl]benzamide | C22H28N2O3

2-(3-Methylbutoxy)-N-[2-(propylcarbamoyl)phenyl]benzamide

  • Molecular FormulaC22H28N2O3
  • Average mass368.469 Da
  • Monoisotopic mass368.209991 Da
  • ChemSpider ID4125038

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

2-(3-Methylbutoxy)-N-[2-(propylcarbamoyl)phenyl]benzamid [German] [ACD/IUPAC Name]
2-(3-Methylbutoxy)-N-[2-(propylcarbamoyl)phenyl]benzamide [ACD/IUPAC Name]
2-(3-Méthylbutoxy)-N-[2-(propylcarbamoyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-(3-methylbutoxy)-N-[2-[(propylamino)carbonyl]phenyl]- [ACD/Index Name]
[2-(3-methylbutoxy)phenyl]-N-[2-(N-propylcarbamoyl)phenyl]carboxamide
2-(3-methylbutoxy)-N-{2-[(propylamino)carbonyl]phenyl}benzamide
2-[[2-(3-methylbutoxy)benzoyl]amino]-N-propylbenzamide
2-[2-(3-METHYLBUTOXY)BENZAMIDO]-N-PROPYLBENZAMIDE
2-{[2-(isopentyloxy)benzoyl]amino}-N-propylbenzamide
881225-51-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC08072551 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 489.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.7±24.6 °C
    Index of Refraction: 1.570
    Molar Refractivity: 108.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.12
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 626.45
    ACD/KOC (pH 5.5): 3496.33
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 626.45
    ACD/KOC (pH 7.4): 3496.32
    Polar Surface Area: 67 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 332.1±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-013  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  0.09915
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22274 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.149E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -10.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1243
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2183  (months      )
   Biowin4 (Primary Survey Model) :   3.8041  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2784
   Biowin6 (MITI Non-Linear Model):   0.0847
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1857
 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):  2.53E-008 Pa (1.9E-010 mm Hg)
  Log Koa (Koawin est  ): 16.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  118 
       Octanol/air (Koa) model:  3.21E+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 =  56.1974 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.284 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    :  4020
      Log Koc:  3.604 

 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 = 3.523 (BCF = 3334)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.986E+009  hours   (8.274E+007 days)
    Half-Life from Model Lake : 2.166E+010  hours   (9.026E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       0.0115          4.57         1000       
   Water     4.36            1.44e+003    1000       
   Soil      59.6            2.88e+003    1000       
   Sediment  36              1.3e+004     0          
     Persistence Time: 3.95e+003 hr

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