ChemSpider 2D Image | alphacetylmethadol | C23H31NO2

alphacetylmethadol

  • Molecular FormulaC23H31NO2
  • Average mass353.498 Da
  • Monoisotopic mass353.235474 Da
  • ChemSpider ID20937

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,6R)-(+)-6-(Dimethylamino)-4,4-diphenyl-3-heptanol Acetate (Ester)
(3R,6R)-3-Acetoxy-6-dimethylamino-4,4-diphenylheptane
(3R,6R)-6-(Dimethylamino)-4,4-diphenyl-3-heptanyl acetate [ACD/IUPAC Name]
(3R,6R)-6-(Dimethylamino)-4,4-diphenyl-3-heptanyl-acetat [German] [ACD/IUPAC Name]
(3R,6R)-6-(Dimethylamino)-4,4-diphenylheptan-3-yl acetate
(aR)-b-[(2R)-2-(Dimethylamino)propyl]-a-ethyl-b-phenylbenzeneethanol Acetate (Ester)
(R-(R*,R*))-b-(2-(Dimethylamino)propyl)-a-ethyl-b-phenylbenzeneethanol Acetate (Ester)
17199-58-5 [RN]
Acétate de (3R,6R)-6-(diméthylamino)-4,4-diphényl-3-heptanyle [French] [ACD/IUPAC Name]
a-d-Acetylmethadol
More...

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

351 [DBID]
DEA No. 9603 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 456.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 130.0±19.6 °C
Index of Refraction: 1.530
Molar Refractivity: 106.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 4.27
ACD/KOC (pH 5.5): 13.48
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 49.42
ACD/KOC (pH 7.4): 156.12
Polar Surface Area: 30 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 346.2±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) =  5.17
    Log Kow (Exper. database match) =  4.27
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-007  (Modified Grain method)
    Subcooled liquid VP: 4.7E-006 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):  13.56
       log Kow used: 4.27 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38402 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 :   3.10E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.046E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (exp database)
  Log Kaw used:  -6.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6204
   Biowin2 (Non-Linear Model)     :   0.8482
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1353  (months      )
   Biowin4 (Primary Survey Model) :   3.1350  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0687
   Biowin6 (MITI Non-Linear Model):   0.0237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5967
 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):  0.000627 Pa (4.7E-006 mm Hg)
  Log Koa (Koawin est  ): 11.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00479 
       Octanol/air (Koa) model:  0.0361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.147 
       Mackay model           :  0.277 
       Octanol/air (Koa) model:  0.743 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.9474 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.200 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.212 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.483E+005
      Log Koc:  5.542 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.805E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.829  years  
  Kb Half-Life at pH 7:      78.287  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.588 (BCF = 387.2)
       log Kow used: 4.27 (expkow database)

 Volatilization from Water:
    Henry LC:  3.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.551E+005  hours   (1.48E+004 days)
    Half-Life from Model Lake : 3.874E+006  hours   (1.614E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.0133          2.4          1000       
   Water     9.07            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  5.21            1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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