ChemSpider 2D Image | 1,2-Dimethyl-3-phenyl-3-pyrrolidinyl propionate | C15H21NO2

1,2-Dimethyl-3-phenyl-3-pyrrolidinyl propionate

  • Molecular FormulaC15H21NO2
  • Average mass247.333 Da
  • Monoisotopic mass247.157227 Da
  • ChemSpider ID21235272

More details:

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

1,2-Dimethyl-3-phenyl-3-pyrrolidinyl propionate [ACD/IUPAC Name]
1,2-Dimethyl-3-phenyl-3-pyrrolidinylpropionat [German] [ACD/IUPAC Name]
3-Pyrrolidinol, 1,2-dimethyl-3-phenyl-, propanoate (ester) [ACD/Index Name]
Propionate de 1,2-diméthyl-3-phényl-3-pyrrolidinyle [French] [ACD/IUPAC Name]
3734-17-6 [RN]
Prodilidine [INN] [Wiki]
UNII-P67JPY18WD

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

Density: 1.1±0.1 g/cm3
Boiling Point: 322.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 108.4±18.8 °C
Index of Refraction: 1.540
Molar Refractivity: 72.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.31
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 10.13
ACD/KOC (pH 7.4): 117.78
Polar Surface Area: 30 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 40.8±5.0 dyne/cm
Molar Volume: 229.9±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000112  (Modified Grain method)
    Subcooled liquid VP: 0.000543 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):  747.5
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  495.37 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 :   9.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.876E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -6.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5429
   Biowin2 (Non-Linear Model)     :   0.8067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3479  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2833  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4465
   Biowin6 (MITI Non-Linear Model):   0.2356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0734
 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):  0.0724 Pa (0.000543 mm Hg)
  Log Koa (Koawin est  ): 9.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E-005 
       Octanol/air (Koa) model:  0.000557 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00149 
       Mackay model           :  0.0033 
       Octanol/air (Koa) model:  0.0427 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.1295 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.364 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0024 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3264
      Log Koc:  3.514 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.071E-002  L/mol-sec
  Kb Half-Life at pH 8:     158.191  days   
  Kb Half-Life at pH 7:       4.331  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.575 (BCF = 37.57)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  9.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.582E+004  hours   (3992 days)
    Half-Life from Model Lake : 1.045E+006  hours   (4.356E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.0462          2.73         1000       
   Water     15.6            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.317           8.1e+003     0          
     Persistence Time: 1.39e+003 hr

Click to predict properties on the Chemicalize site


Advertisement