ChemSpider 2D Image | 3,5-Bis[(2,2-dimethylpropanoyl)amino]-N-phenylbenzamide | C23H29N3O3

3,5-Bis[(2,2-dimethylpropanoyl)amino]-N-phenylbenzamide

  • Molecular FormulaC23H29N3O3
  • Average mass395.495 Da
  • Monoisotopic mass395.220886 Da
  • ChemSpider ID894465

More details:

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

3,5-Bis[(2,2-dimethylpropanoyl)amino]-N-phenylbenzamid [German] [ACD/IUPAC Name]
3,5-Bis[(2,2-dimethylpropanoyl)amino]-N-phenylbenzamide [ACD/IUPAC Name]
3,5-Bis[(2,2-diméthylpropanoyl)amino]-N-phénylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 3,5-bis[(2,2-dimethyl-1-oxopropyl)amino]-N-phenyl- [ACD/Index Name]
3,5-bis(2,2-dimethylpropanoylamino)-N-phenylbenzamide
3,5-Bis-(2,2-dimethyl-propionylamino)-N-phenyl-benzamide
339012-57-6 [RN]
N-[5-(2,2-dimethylpropanoylamino)-3-(N-phenylcarbamoyl)phenyl]-2,2-dimethylpropanamide
VSKRBNAVDVPQNX-UHFFFAOYSA-N

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

AG-205/36915287 [DBID]
ZINC00713709 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 568.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 167.0±28.9 °C
    Index of Refraction: 1.619
    Molar Refractivity: 117.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 406.25
    ACD/KOC (pH 5.5): 2564.36
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 406.25
    ACD/KOC (pH 7.4): 2564.37
    Polar Surface Area: 87 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 333.6±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-015  (Modified Grain method)
    Subcooled liquid VP: 1.54E-012 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):  2.554
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024624 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.668E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -15.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9499
   Biowin2 (Non-Linear Model)     :   0.9785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7603  (months      )
   Biowin4 (Primary Survey Model) :   3.5914  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1188
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5587
 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):  2.05E-010 Pa (1.54E-012 mm Hg)
  Log Koa (Koawin est  ): 18.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+004 
       Octanol/air (Koa) model:  1.88E+006 
   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 =  48.9262 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.623 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    :  1.339E+004
      Log Koc:  4.127 

 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 = 2.101 (BCF = 126.2)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.377E+013  hours   (3.49E+012 days)
    Half-Life from Model Lake : 9.138E+014  hours   (3.808E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       8.1e-005        5.25         1000       
   Water     8.97            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.1             1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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