ChemSpider 2D Image | diphenoxylate | C30H32N2O2

diphenoxylate

  • Molecular FormulaC30H32N2O2
  • Average mass452.587 Da
  • Monoisotopic mass452.246368 Da
  • ChemSpider ID12919

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1-(3-Cyano-3,3-diphénylpropyl)-4-phényl-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
1-(3-Cyano-3,3-diphenylpropyl)-4-phenylisonipecotic Acid Ethyl Ester
213-020-1 [EINECS]
4-Piperidinecarboxylic acid, 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-, ethyl ester [ACD/Index Name]
4-Piperidinecarboxylic acid, 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-, ethyl ester (9CI)
difenoxilato [Spanish] [INN]
diphenoxylate [INN] [Wiki]
diphénoxylate [French] [INN]
diphenoxylatum [Latin] [INN]
Ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-4-piperidinecarboxylate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

R 1132 [DBID]
BRN 0503374 [DBID]
C07872 [DBID]
DEA No. 9170 [DBID]
HSDB 3067 [DBID]
PubChem Substance ID 329831176 [DBID]
R-1132 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 602.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 318.0±31.5 °C
Index of Refraction: 1.577
Molar Refractivity: 133.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.88
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 223.50
ACD/KOC (pH 5.5): 525.27
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 7456.12
ACD/KOC (pH 7.4): 17523.42
Polar Surface Area: 53 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 402.9±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-012  (Modified Grain method)
    Subcooled liquid VP: 5.06E-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):  0.03078
       log Kow used: 6.34 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  800 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015246 mg/L
    Wat Sol (Exper. database match) =  800.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.121E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -11.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8244
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6438  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7783  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1823
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9939
 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):  6.75E-008 Pa (5.06E-010 mm Hg)
  Log Koa (Koawin est  ): 18.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.5 
       Octanol/air (Koa) model:  2.87E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.8402 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.099 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    :  1.172E+007
      Log Koc:  7.069 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.680E-004  L/mol-sec
  Kb Half-Life at pH 8:      81.939  years  
  Kb Half-Life at pH 7:     819.392  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.179 (BCF = 1.511e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.72E+010  hours   (1.133E+009 days)
    Half-Life from Model Lake : 2.967E+011  hours   (1.236E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       0.000127        2.2          1000       
   Water     0.899           4.32e+003    1000       
   Soil      56.5            8.64e+003    1000       
   Sediment  42.6            3.89e+004    0          
     Persistence Time: 1.38e+004 hr




                    

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