ChemSpider 2D Image | (+)-3-Methoxymorphinan | C17H23NO

(+)-3-Methoxymorphinan

  • Molecular FormulaC17H23NO
  • Average mass257.371 Da
  • Monoisotopic mass257.177979 Da
  • ChemSpider ID10207434
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(+)-3-Methoxymorphinan
1531-25-5 [RN]
216-240-6 [EINECS]
3-Methoxymorphinan [ACD/IUPAC Name]
3-Methoxymorphinan [German] [ACD/IUPAC Name]
3-Méthoxymorphinane [French] [ACD/IUPAC Name]
Morphinan, 3-methoxy- [ACD/Index Name]
1531-23-3 [RN]
EINECS 216-240-6
Lopac0_000864

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

497WV2EY4T [DBID]
UNII:497WV2EY4T [DBID]
UNII-497WV2EY4T [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 403.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 167.1±18.2 °C
Index of Refraction: 1.587
Molar Refractivity: 76.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.50
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.92
Polar Surface Area: 21 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 228.7±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.78E-006  (Modified Grain method)
    Subcooled liquid VP: 8.32E-005 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):  135.7
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.431 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.942E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -5.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7815
   Biowin2 (Non-Linear Model)     :   0.8272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3097  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3748  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3552
   Biowin6 (MITI Non-Linear Model):   0.1139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2717
 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):  0.0111 Pa (8.32E-005 mm Hg)
  Log Koa (Koawin est  ): 9.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00027 
       Octanol/air (Koa) model:  0.000632 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00967 
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  0.0482 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.3527 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.749 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.945E+004
      Log Koc:  4.694 

 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 = 2.193 (BCF = 155.9)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.72E+004  hours   (716.9 days)
    Half-Life from Model Lake : 1.878E+005  hours   (7826 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.0563          1.5          1000       
   Water     16.7            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  2.24            8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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