ChemSpider 2D Image | Dextrallorphan | C19H25NO

Dextrallorphan

  • Molecular FormulaC19H25NO
  • Average mass283.408 Da
  • Monoisotopic mass283.193604 Da
  • ChemSpider ID2339009
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(13α,14α)-17-Allylmorphinan-3-ol [ACD/IUPAC Name]
(13α,14α)-17-Allylmorphinan-3-ol [German] [ACD/IUPAC Name]
(13α,14α)-17-Allylmorphinane-3-ol [French] [ACD/IUPAC Name]
Dextrallorphan [Wiki]
Morphinan-3-ol, 17-(2-propen-1-yl)-, (13α,14α)- [ACD/Index Name]
5822-43-5 [RN]
Morphinan-3-ol, 17-(2-propenyl)-, (9α,13α,14α)-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 433.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 214.2±27.4 °C
Index of Refraction: 1.614
Molar Refractivity: 86.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 1.03
ACD/KOC (pH 5.5): 6.79
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 51.14
ACD/KOC (pH 7.4): 338.54
Polar Surface Area: 23 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 246.6±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.58E-009  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  3.486
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.025E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -6.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3822
   Biowin2 (Non-Linear Model)     :   0.0210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2659  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1268  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2624
   Biowin6 (MITI Non-Linear Model):   0.0433
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6166
 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):  2.55E-005 Pa (1.91E-007 mm Hg)
  Log Koa (Koawin est  ): 10.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  0.00787 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.81 
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  0.386 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 367.6801 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.945 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.147500 E-17 cm3/molecule-sec
      Half-Life =     0.364 Days (at 7E11 mol/cm3)
      Half-Life =      8.738 Hrs
   Fraction sorbed to airborne particulates (phi): 0.857 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9139
      Log Koc:  3.961 

 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 = 2.585 (BCF = 384.2)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.941E+004  hours   (2892 days)
    Half-Life from Model Lake : 7.574E+005  hours   (3.156E+004 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       0.0252          0.647        1000       
   Water     15.9            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  7.02            8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

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