ChemSpider 2D Image | PF-03550096 | C19H28N4O4

PF-03550096

  • Molecular FormulaC19H28N4O4
  • Average mass376.450 Da
  • Monoisotopic mass376.211060 Da
  • ChemSpider ID21378519

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1H-Benzimidazole-1-carboxamide, N-[(1S)-1-(aminocarbonyl)-2,2-dimethylpropyl]-2,3-dihydro-3-(3-hydroxy-3-methylbutyl)-2-oxo- [ACD/Index Name]
910376-39-5 [RN]
N-((1S)-1-(aminocarbonyl)-2,2-dimethylpropyl)-3-(3-hydroxy-3-methylbutyl)-2-oxo-2,3-dihydro-1H-benzimidazole-1-carboxamide
N-[(1S)-1-(aminocarbonyl)-2,2-dimethylpropyl]-2,3-dihydro-3-(3-hydroxy-3-methylbutyl)-2-oxo-1H-benzimidazole-1-carboxamide
N-[(2S)-1-Amino-3,3-dimethyl-1-oxo-2-butanyl]-3-(3-hydroxy-3-methylbutyl)-2-oxo-2,3-dihydro-1H-benzimidazol-1-carboxamid [German] [ACD/IUPAC Name]
N-[(2S)-1-Amino-3,3-dimethyl-1-oxo-2-butanyl]-3-(3-hydroxy-3-methylbutyl)-2-oxo-2,3-dihydro-1H-benzimidazole-1-carboxamide [ACD/IUPAC Name]
N-[(2S)-1-Amino-3,3-diméthyl-1-oxo-2-butanyl]-3-(3-hydroxy-3-méthylbutyl)-2-oxo-2,3-dihydro-1H-benzimidazole-1-carboxamide [French] [ACD/IUPAC Name]
PF-03550096 [Wiki]
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-hydroxy-3-methylbutyl)-2-oxobenzimidazole-1-carboxamide

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.573
Molar Refractivity: 100.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.61
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.16
ACD/KOC (pH 5.5): 127.91
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.15
ACD/KOC (pH 7.4): 127.68
Polar Surface Area: 116 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 305.6±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) =  0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-016  (Modified Grain method)
    Subcooled liquid VP: 6.02E-014 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):  107.4
       log Kow used: 0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.503E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.34  (KowWin est)
  Log Kaw used:  -17.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4106
   Biowin2 (Non-Linear Model)     :   0.0434
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8888  (months      )
   Biowin4 (Primary Survey Model) :   3.2031  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0629
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2937
 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):  8.03E-012 Pa (6.02E-014 mm Hg)
  Log Koa (Koawin est  ): 17.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E+005 
       Octanol/air (Koa) model:  1.04E+005 
   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 =  27.5840 E-12 cm3/molecule-sec
      Half-Life =     0.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.653 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    :  94.87
      Log Koc:  1.977 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.016E+015  hours   (3.757E+014 days)
    Half-Life from Model Lake : 9.835E+016  hours   (4.098E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.87e-005       9.31         1000       
   Water     47.9            1.44e+003    1000       
   Soil      52              2.88e+003    1000       
   Sediment  0.0952          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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