ChemSpider 2D Image | MEPRODINE | C17H25NO2

MEPRODINE

  • Molecular FormulaC17H25NO2
  • Average mass275.386 Da
  • Monoisotopic mass275.188538 Da
  • ChemSpider ID16736823

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4S)-3-Ethyl-1-methyl-4-phenyl-4-piperidinyl propionate [ACD/IUPAC Name]
(3S,4S)-3-Ethyl-1-methyl-4-phenyl-4-piperidinylpropionat [German] [ACD/IUPAC Name]
(3S,4S)-3-Ethyl-1-methyl-4-phenylpiperidin-4-yl propionate
207-407-4 [EINECS]
468-50-8 [RN]
4-Piperidinol, 3-ethyl-1-methyl-4-phenyl-, propanoate (ester), (3S,4S)- [ACD/Index Name]
b-3-Ethyl-1-methyl-4-phenyl-4-propionoxypiperidine
Meprodine [German]
MEPRODINE
Propionate de (3S,4S)-3-éthyl-1-méthyl-4-phényl-4-pipéridinyle [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DEA No. 9608 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 354.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 112.1±18.8 °C
Index of Refraction: 1.532
Molar Refractivity: 81.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 2.14
ACD/KOC (pH 5.5): 18.46
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 74.24
ACD/KOC (pH 7.4): 640.31
Polar Surface Area: 30 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 40.3±5.0 dyne/cm
Molar Volume: 262.4±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) =  3.94
    Log Kow (Exper. database match) =  3.61
       Exper. Ref:  Craig,PN (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000135 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):  143.3
       log Kow used: 3.61 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.772 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 :   1.69E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.779E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (exp database)
  Log Kaw used:  -6.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5295
   Biowin2 (Non-Linear Model)     :   0.7370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2859  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2428  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4321
   Biowin6 (MITI Non-Linear Model):   0.2106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1674
 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):  0.018 Pa (0.000135 mm Hg)
  Log Koa (Koawin est  ): 9.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000167 
       Octanol/air (Koa) model:  0.00145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00598 
       Mackay model           :  0.0132 
       Octanol/air (Koa) model:  0.104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.7247 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.287 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.139E+004
      Log Koc:  4.057 

 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 = 2.080 (BCF = 120.1)
       log Kow used: 3.61 (expkow database)

 Volatilization from Water:
    Henry LC:  1.69E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.749E+004  hours   (2396 days)
    Half-Life from Model Lake : 6.273E+005  hours   (2.614E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.0586          2.58         1000       
   Water     14.8            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  1.39            8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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