ChemSpider 2D Image | 2-[(9alpha,13alpha,14alpha)-3-Methoxy-7,8-didehydro-1,11-dihydromorphinan-17-yl]ethanol | C19H27NO2

2-[(9α,13α,14α)-3-Methoxy-7,8-didehydro-1,11-dihydromorphinan-17-yl]ethanol

  • Molecular FormulaC19H27NO2
  • Average mass301.423 Da
  • Monoisotopic mass301.204193 Da
  • ChemSpider ID4590768

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

2-[(9α,13α,14α)-3-Methoxy-7,8-didehydro-1,11-dihydromorphinan-17-yl]ethanol [ACD/IUPAC Name]
2-[(9α,13α,14α)-3-Methoxy-7,8-didehydro-1,11-dihydromorphinan-17-yl]ethanol [German] [ACD/IUPAC Name]
2-[(9α,13α,14α)-3-Méthoxy-7,8-didéhydro-1,11-dihydromorphinane-17-yl]éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[(9α,13α,14α)-7,8-didehydro-1,11-dihydro-3-methoxymorphinan-17-yl]- [ACD/Index Name]
65115-01-7 [RN]
d-3-Methoxy-N-hydroxyethyl morphinan
Morphinan-17-ethanol, 3-methoxy-, (9α,13α,14α)-
Ro 21-4790-001

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

Density: 1.2±0.1 g/cm3
Boiling Point: 489.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.1±6.0 kJ/mol
Flash Point: 250.0±28.7 °C
Index of Refraction: 1.600
Molar Refractivity: 88.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.33
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 46.06
ACD/KOC (pH 7.4): 367.90
Polar Surface Area: 33 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 48.9±5.0 dyne/cm
Molar Volume: 258.0±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.85E-009  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  912.2
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  688.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.413E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -8.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0262
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2174  (months      )
   Biowin4 (Primary Survey Model) :   3.0911  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2405
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6209
 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):  2.23E-005 Pa (1.67E-007 mm Hg)
  Log Koa (Koawin est  ): 10.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.135 
       Octanol/air (Koa) model:  0.00863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.83 
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  0.408 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 526.4611 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.628 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   191.112488 E-17 cm3/molecule-sec
      Half-Life =     0.006 Days (at 7E11 mol/cm3)
      Half-Life =      8.635 Min
   Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1584
      Log Koc:  3.200 

 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 = 1.219 (BCF = 16.57)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.728E+006  hours   (1.97E+005 days)
    Half-Life from Model Lake : 5.158E+007  hours   (2.149E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.00272         0.111        1000       
   Water     18.9            1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  0.159           1.3e+004     0          
     Persistence Time: 1.55e+003 hr

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