ChemSpider 2D Image | (+)-alpha-Methadol | C21H29NO

(+)-α-Methadol

  • Molecular FormulaC21H29NO
  • Average mass311.461 Da
  • Monoisotopic mass311.224915 Da
  • ChemSpider ID56456

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(+)-α-Methadol
(+)-α-Dimepheptanol
(+)-αmethadol
(3R,6R)-6-(Dimethylamino)-4,4-diphenyl-3-heptanol [ACD/IUPAC Name]
(3R,6R)-6-(Dimethylamino)-4,4-diphenyl-3-heptanol [German] [ACD/IUPAC Name]
(3R,6R)-6-(Diméthylamino)-4,4-diphényl-3-heptanol [French] [ACD/IUPAC Name]
(3R,6R)-6-(Dimethylamino)-4,4-diphenylheptan-3-ol
(3R,6R)-6-Dimethylamino-4,4-diphenyl-3-heptanol
(3R,6R)-Methadol
(aR)-b-[(2R)-2-(Dimethylamino)propyl]-a-ethyl-b-phenylbenzeneethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

352 [DBID]
DEA No. 9605 [DBID]
USAF EL-33 [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: 437.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 168.4±25.3 °C
Index of Refraction: 1.547
Molar Refractivity: 97.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.11
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 8.72
ACD/KOC (pH 7.4): 43.94
Polar Surface Area: 23 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 307.3±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) =  4.16
    Log Kow (Exper. database match) =  4.27
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-008  (Modified Grain method)
    MP  (exp database):  127 deg C
    Subcooled liquid VP: 1.79E-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):  24.17
       log Kow used: 4.27 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.092 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.916E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (exp database)
  Log Kaw used:  -8.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6250
   Biowin2 (Non-Linear Model)     :   0.3443
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2479  (months      )
   Biowin4 (Primary Survey Model) :   3.0962  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0107
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5562
 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):  2.39E-005 Pa (1.79E-007 mm Hg)
  Log Koa (Koawin est  ): 12.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.126 
       Octanol/air (Koa) model:  2.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.82 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.6218 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.140 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.865 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.895E+004
      Log Koc:  4.590 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.938 (BCF = 86.68)
       log Kow used: 4.27 (expkow database)

 Volatilization from Water:
    Henry LC:  4.76E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.171E+007  hours   (9.045E+005 days)
    Half-Life from Model Lake : 2.368E+008  hours   (9.867E+006 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       0.00107         2.28         1000       
   Water     8.19            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.71            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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