ChemSpider 2D Image | Propiverine | C23H29NO3

Propiverine

  • Molecular FormulaC23H29NO3
  • Average mass367.481 Da
  • Monoisotopic mass367.214752 Da
  • ChemSpider ID4773

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

1-Methyl-4-piperidinyl diphenyl(propoxy)acetate [ACD/IUPAC Name]
1-Methyl-4-piperidinyl-diphenyl(propoxy)acetat [German] [ACD/IUPAC Name]
1-Methyl-4-piperidyl diphenylpropoxyacetate
1-Methylpiperidin-4-yl diphenyl(propoxy)acetate
5020
60569-19-9 [RN]
a,a-Diphenyl-a-propoxyacetic Acid 1-Methyl-4-piperidyl Ester
a-Phenyl-a-propoxybenzeneacetic Acid 1-Methyl-4-piperidinyl Ester
Benzeneacetic acid, α-phenyl-α-propoxy-, 1-methyl-4-piperidinyl ester [ACD/Index Name]
Diphényl(propoxy)acétate de 1-méthyl-4-pipéridinyle [French] [ACD/IUPAC Name]
More...

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

468GE2241L [DBID]
UNII-468GE2241L [DBID]
C07852 [DBID]
NSC172140 [DBID]
UNII:468GE2241L [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 484.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 246.6±28.7 °C
Index of Refraction: 1.572
Molar Refractivity: 107.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 45.02
ACD/KOC (pH 5.5): 125.42
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2192.79
ACD/KOC (pH 7.4): 6108.12
Polar Surface Area: 39 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 46.5±5.0 dyne/cm
Molar Volume: 327.5±5.0 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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-008  (Modified Grain method)
    Subcooled liquid VP: 7.06E-007 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):  8.846
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.086 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.54E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.181E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -8.457  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2664
   Biowin2 (Non-Linear Model)     :   0.1293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0957  (months      )
   Biowin4 (Primary Survey Model) :   3.1051  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2200
   Biowin6 (MITI Non-Linear Model):   0.0366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7241
 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):  9.41E-005 Pa (7.06E-007 mm Hg)
  Log Koa (Koawin est  ): 12.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0319 
       Octanol/air (Koa) model:  1.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.535 
       Mackay model           :  0.718 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.1906 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.114 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.627 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.754E+004
      Log Koc:  4.677 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.808E-005  L/mol-sec
  Kb Half-Life at pH 8:     322.620  years  
  Kb Half-Life at pH 7:    3226.204  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.679 (BCF = 477.1)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  8.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.314E+007  hours   (5.476E+005 days)
    Half-Life from Model Lake : 1.434E+008  hours   (5.974E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.000936        2.23         1000       
   Water     7.97            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  6.09            1.3e+004     0          
     Persistence Time: 3.01e+003 hr




                    

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