ChemSpider 2D Image | allylprodine | C18H25NO2

allylprodine

  • Molecular FormulaC18H25NO2
  • Average mass287.397 Da
  • Monoisotopic mass287.188538 Da
  • ChemSpider ID30495

More details:



Featured data source



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

1-Methyl-4-phenyl-3-(2-propenyl)-4-piperidinol Propanoate
25384-17-2 [RN]
3-Allyl-1-methyl-4-phenyl-4-piperidinyl propionate [ACD/IUPAC Name]
3-Allyl-1-methyl-4-phenyl-4-piperidinylpropionat [German] [ACD/IUPAC Name]
3-Allyl-1-methyl-4-phenyl-4-propionyloxypiperidine
3-Allyl-1-methyl-4-phenylpiperidin-4-yl propionate
4-Piperidinol, 1-methyl-4-phenyl-3-(2-propen-1-yl)-, propanoate (ester) [ACD/Index Name]
4-Piperidinol, 1-methyl-4-phenyl-3-(2-propenyl)-, propanoate (ester)
4-Piperidinol, 3-allyl-1-methyl-4-phenyl-, propionate (ester)
a-3-Allyl-1-methyl-4-phenyl-4-piperidinol Propionate
More...

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

DEA No. 9602 [DBID]
NIH 7440 [DBID]
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 366.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 113.8±18.8 °C
Index of Refraction: 1.539
Molar Refractivity: 85.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 2.96
ACD/KOC (pH 5.5): 24.61
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 92.60
ACD/KOC (pH 7.4): 768.87
Polar Surface Area: 30 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 40.3±5.0 dyne/cm
Molar Volume: 273.9±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) =  4.29
    Log Kow (Exper. database match) =  2.97
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.81E-006  (Modified Grain method)
    Subcooled liquid VP: 7.51E-005 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):  430.3
       log Kow used: 2.97 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.446 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 :   1.68E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.743E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (exp database)
  Log Kaw used:  -6.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5238
   Biowin2 (Non-Linear Model)     :   0.7027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2593  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2255  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4146
   Biowin6 (MITI Non-Linear Model):   0.1677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3084
 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):  0.01 Pa (7.51E-005 mm Hg)
  Log Koa (Koawin est  ): 9.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0003 
       Octanol/air (Koa) model:  0.000333 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0107 
       Mackay model           :  0.0234 
       Octanol/air (Koa) model:  0.026 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.8574 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.020 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.102E+004
      Log Koc:  4.323 

 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 = 1.587 (BCF = 38.63)
       log Kow used: 2.97 (expkow database)

 Volatilization from Water:
    Henry LC:  1.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.908E+004  hours   (2462 days)
    Half-Life from Model Lake : 6.447E+005  hours   (2.686E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.0518          1.87         1000       
   Water     17              900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.363           8.1e+003     0          
     Persistence Time: 1.23e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form