ChemSpider 2D Image | Buzepide | C22H28N2O

Buzepide

  • Molecular FormulaC22H28N2O
  • Average mass336.470 Da
  • Monoisotopic mass336.220154 Da
  • ChemSpider ID69696

More details:

Featured data source
The Merck Index Online

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

1H-Azepine-1-butanamide, hexahydro-α,α-diphenyl- [ACD/Index Name]
223-002-5 [EINECS]
3691-21-2 [RN]
4-(1-Azepanyl)-2,2-diphenylbutanamid [German] [ACD/IUPAC Name]
4-(1-Azepanyl)-2,2-diphenylbutanamide [ACD/IUPAC Name]
4-(1-Azépanyl)-2,2-diphénylbutanamide [French] [ACD/IUPAC Name]
Buzepide
hexahydro-α,α-diphenyl-1H-azepine-1-butyramide
MFCD18429432
1H-Azepine-1-butanamide, hexahydro-α,α-diphenyl-
More...

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

44FN6UP526 [DBID]
R 658 [DBID]
UNII:44FN6UP526 [DBID]
UNII-44FN6UP526 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A member of the class of azepanes that is 2-phenylacetamide in which the methylene hydrogens at position 2 are replaced by a phenyl group and an aminocarbonyl group. It inhibits gastric juice secretio n. ChEBI CHEBI:157619
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 545.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 283.8±30.1 °C
Index of Refraction: 1.568
Molar Refractivity: 101.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.02
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 8.84
ACD/KOC (pH 7.4): 52.44
Polar Surface Area: 46 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 311.3±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-009  (Modified Grain method)
    MP  (exp database):  142.5 deg C
    Subcooled liquid VP: 3.07E-008 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):  2.001
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.465 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.403E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -11.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6645
   Biowin2 (Non-Linear Model)     :   0.6397
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9785  (months      )
   Biowin4 (Primary Survey Model) :   3.1360  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1199
   Biowin6 (MITI Non-Linear Model):   0.0368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3269
 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):  4.09E-006 Pa (3.07E-008 mm Hg)
  Log Koa (Koawin est  ): 15.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.733 
       Octanol/air (Koa) model:  1.04E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.7762 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.081 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.781E+005
      Log Koc:  5.944 

 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 = 2.521 (BCF = 331.6)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  8.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.232E+010  hours   (5.132E+008 days)
    Half-Life from Model Lake : 1.344E+011  hours   (5.598E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       2.98e-006       2.16         1000       
   Water     8.25            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.83            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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