ChemSpider 2D Image | (1R,3R,6R)-Axomadol | C16H25NO3

(1R,3R,6R)-Axomadol

  • Molecular FormulaC16H25NO3
  • Average mass279.375 Da
  • Monoisotopic mass279.183441 Da
  • ChemSpider ID8396810
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1R,3R,6R)-Axomadol
(1R,3R,6R)-6-[(Dimethylamino)methyl]-1-(3-methoxyphenyl)-1,3-cyclohexandiol [German] [ACD/IUPAC Name]
(1R,3R,6R)-6-[(Dimethylamino)methyl]-1-(3-methoxyphenyl)-1,3-cyclohexanediol [ACD/IUPAC Name]
(1R,3R,6R)-6-[(Diméthylamino)méthyl]-1-(3-méthoxyphényl)-1,3-cyclohexanediol [French] [ACD/IUPAC Name]
(1R,3R,6R)-6-[(Dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,3-diol
1,3-Cyclohexanediol, 6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-, (1R,3R,6R)- [ACD/Index Name]
Axomadol [USAN]
1,3-Cyclohexanediol,6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-, (1R,3R,6R)-rel-
187219-95-0 [RN]
187219-99-4 [RN]

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

D03219 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 431.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 214.9±28.7 °C
Index of Refraction: 1.554
Molar Refractivity: 79.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): -1.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.35
Polar Surface Area: 53 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 248.4±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.16E-009  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  4079
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32292 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.354E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -10.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5160
   Biowin2 (Non-Linear Model)     :   0.1767
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2167  (months      )
   Biowin4 (Primary Survey Model) :   3.2098  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3877
   Biowin6 (MITI Non-Linear Model):   0.0967
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1378
 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):  1.8E-005 Pa (1.35E-007 mm Hg)
  Log Koa (Koawin est  ): 12.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.167 
       Octanol/air (Koa) model:  0.809 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.3167 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.894 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.37
      Log Koc:  1.595 

 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 = 0.748 (BCF = 5.594)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.738E+009  hours   (7.243E+007 days)
    Half-Life from Model Lake : 1.896E+010  hours   (7.901E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       3.5e-005        1.64         1000       
   Water     25.8            1.44e+003    1000       
   Soil      74.1            2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.78e+003 hr




                    

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