ChemSpider 2D Image | alletorphine | C27H35NO4

alletorphine

  • Molecular FormulaC27H35NO4
  • Average mass437.571 Da
  • Monoisotopic mass437.256622 Da
  • ChemSpider ID16736565

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(5α,6β,14β,18R)-17-Allyl-18-[(2S)-2-hydroxy-2-pentanyl]-6-methoxy-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol [ACD/IUPAC Name]
(5α,6β,14β,18R)-17-Allyl-18-[(2S)-2-hydroxy-2-pentanyl]-6-methoxy-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol [German] [ACD/IUPAC Name]
(5α,6β,14β,18R)-17-Allyl-18-[(2S)-2-hydroxy-2-pentanyl]-6-méthoxy-7,8-didéhydro-18,19-dihydro-4,5-époxy-6,14-éthénomorphinane-3-ol [French] [ACD/IUPAC Name]
(5α,6β,14β,18R)-17-Allyl-18-[(2S)-2-hydroxypentan-2-yl]-6-methoxy-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol
12-Allyl-1,2,3a,8,9-hexahydro-5-hydroxy-2a(1(R)-hydroxy-1-methylbutyl)-3-methoxy-3,9a-etheno-9,9b-iminoethanophenanthro[4,5-bcd]furan
17-Allyl-17-demethyl-7a-((R)-1-hydroxy-1-methylbutyl)-6,14-endo-ethenotetrahydrooripavine
17-Allyl-17-demethyl-7α-((R)-1-hydroxy-1-methylbutyl)-6,14-endo-ethenotetrahydrooripavine
23758-80-7 [RN]
6,14-Ethenomorphinan-3-ol, 7,8-didehydro-4,5-epoxy-18,19-dihydro-18-[(1S)-1-hydroxy-1-methylbutyl]-6-methoxy-17-(2-propen-1-yl)-, (5α,6β,14β,18R)- [ACD/Index Name]
alletorphine [INN] [Wiki]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 568.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 297.8±30.1 °C
Index of Refraction: 1.643
Molar Refractivity: 123.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 11.18
ACD/KOC (pH 5.5): 70.89
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 275.87
ACD/KOC (pH 7.4): 1749.00
Polar Surface Area: 62 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 342.5±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-013  (Modified Grain method)
    Subcooled liquid VP: 6.14E-011 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):  9.16
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.187E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -15.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4467
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0436  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3532  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0946
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6569
 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):  8.19E-009 Pa (6.14E-011 mm Hg)
  Log Koa (Koawin est  ): 19.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  366 
       Octanol/air (Koa) model:  6.64E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 348.3689 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.106 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.375000 E-17 cm3/molecule-sec
      Half-Life =     0.833 Days (at 7E11 mol/cm3)
      Half-Life =     20.003 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.213E+004
      Log Koc:  4.964 

 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 = 2.273 (BCF = 187.6)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.56E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.867E+014  hours   (7.779E+012 days)
    Half-Life from Model Lake : 2.037E+015  hours   (8.486E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       2.34e-007       0.711        1000       
   Water     4.21            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.24            3.89e+004    0          
     Persistence Time: 7.99e+003 hr

Click to predict properties on the Chemicalize site


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