ChemSpider 2D Image | bezitramide | C31H32N4O2

bezitramide

  • Molecular FormulaC31H32N4O2
  • Average mass492.611 Da
  • Monoisotopic mass492.252533 Da
  • ChemSpider ID55675

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

1-[1-(3-Cyano-3,3-diphenylpropyl)-4-piperidinyl]-1,3-dihydro-3-(1-oxopropyl)-2H-benzimidazol-2-one
1-[1-(3-Cyano-3,3-diphenylpropyl)-4-piperidyl]-3-propionyl-2-benzimidazolinone
15301-48-1 [RN]
1-Piperidinebutanenitrile, 4-[2,3-dihydro-2-oxo-3-(1-oxopropyl)-1H-benzimidazol-1-yl]-α,α-diphenyl- [ACD/Index Name]
239-335-4 [EINECS]
2H-Benzimidazol-2-one, 1-[1-(3-cyano-3,3-diphenylpropyl)-4-piperidinyl]-1,3-dihydro-3-(1-oxopropyl)-
4-[4-(2-oxo-3-propanoyl-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]-2,2-diphenylbutanenitrile
4-[4-(2-Oxo-3-propionyl-2,3-dihydro-1H-benzimidazol-1-yl)-1-piperidinyl]-2,2-diphenylbutanenitrile [ACD/IUPAC Name]
4-[4-(2-Oxo-3-propionyl-2,3-dihydro-1H-benzimidazol-1-yl)-1-pipéridinyl]-2,2-diphénylbutanenitrile [French] [ACD/IUPAC Name]
4-[4-(2-Oxo-3-propionyl-2,3-dihydro-1H-benzimidazol-1-yl)-1-piperidinyl]-2,2-diphenylbutannitril [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0905485 [DBID]
DEA No. 9800 [DBID]
R 4845 [DBID]
R-4845 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 670.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.5±3.0 kJ/mol
Flash Point: 359.4±34.3 °C
Index of Refraction: 1.619
Molar Refractivity: 141.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 26.82
ACD/KOC (pH 5.5): 93.24
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1223.76
ACD/KOC (pH 7.4): 4254.88
Polar Surface Area: 68 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 404.7±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-016  (Modified Grain method)
    Subcooled liquid VP: 2.93E-013 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):  0.3081
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012179 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.23E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.986E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -14.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6870
   Biowin2 (Non-Linear Model)     :   0.5768
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6053  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6401  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3439
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9149
 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):  3.91E-011 Pa (2.93E-013 mm Hg)
  Log Koa (Koawin est  ): 18.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E+004 
       Octanol/air (Koa) model:  3.18E+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 = 130.6426 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.982 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    :  3.238E+006
      Log Koc:  6.510 

 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 = 2.139 (BCF = 137.7)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  9.23E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.408E+013  hours   (5.866E+011 days)
    Half-Life from Model Lake : 1.536E+014  hours   (6.4E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.00106         1.96         1000       
   Water     4.57            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.845           3.89e+004    0          
     Persistence Time: 7.51e+003 hr




                    

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