ChemSpider 2D Image | Oxilorphan | C20H27NO2

Oxilorphan

  • Molecular FormulaC20H27NO2
  • Average mass313.434 Da
  • Monoisotopic mass313.204193 Da
  • ChemSpider ID16736680
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(-)-17-(Cyclopropylmethyl)morphinan-3,14-diol
(-)-3,14-Dihydroxy-N-(cyclobutylmethyl)morphinan
17-(Cyclopropylmethyl)morphinan-3,14-diol [ACD/IUPAC Name]
17-(Cyclopropylmethyl)morphinan-3,14-diol [German] [ACD/IUPAC Name]
17-(Cyclopropylméthyl)morphinane-3,14-diol [French] [ACD/IUPAC Name]
255-749-8 [EINECS]
3560
42281-59-4 [RN]
9Y9J2J74TO
Morphinan-3,14-diol, 17-(cyclopropylmethyl)- [ACD/Index Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 495.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 262.9±27.4 °C
Index of Refraction: 1.654
Molar Refractivity: 90.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.62
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 21.30
ACD/KOC (pH 7.4): 180.13
Polar Surface Area: 44 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 246.5±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17E-010  (Modified Grain method)
    Subcooled liquid VP: 2.51E-008 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):  745.3
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  991.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.414E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -12.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1957
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8090  (months      )
   Biowin4 (Primary Survey Model) :   2.7718  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0954
   Biowin6 (MITI Non-Linear Model):   0.0224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0898
 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):  3.35E-006 Pa (2.51E-008 mm Hg)
  Log Koa (Koawin est  ): 15.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.896 
       Octanol/air (Koa) model:  1.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.7257 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.238 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.423E+004
      Log Koc:  4.646 

 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 = 1.758 (BCF = 57.26)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.304E+011  hours   (5.433E+009 days)
    Half-Life from Model Lake : 1.422E+012  hours   (5.927E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       1.74e-006       0.941        1000       
   Water     9.96            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.395           1.3e+004     0          
     Persistence Time: 2.75e+003 hr




                    

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