ChemSpider 2D Image | 6beta-Iodo-3,14-dihydroxy-17-(cyclopropylmethyl)-4,5alpha-epoxymorphinan | C20H24INO3

6β-Iodo-3,14-dihydroxy-17-(cyclopropylmethyl)-4,5α-epoxymorphinan

  • Molecular FormulaC20H24INO3
  • Average mass453.314 Da
  • Monoisotopic mass453.080078 Da
  • ChemSpider ID20133381

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5α,6β)-17-(Cyclopropylmethyl)-6-iod-4,5-epoxymorphinan-3,14-diol [German] [ACD/IUPAC Name]
(5α,6β)-17-(Cyclopropylmethyl)-6-iodo-4,5-epoxymorphinan-3,14-diol [ACD/IUPAC Name]
(5α,6β)-17-(Cyclopropylméthyl)-6-iodo-4,5-époxymorphinane-3,14-diol [French] [ACD/IUPAC Name]
6β-Iodo-3,14-dihydroxy-17-(cyclopropylmethyl)-4,5α-epoxymorphinan
Morphinan-3,14-diol, 17-(cyclopropylmethyl)-4,5-epoxy-6-iodo-, (5α,6β)- [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 571.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 299.3±30.1 °C
Index of Refraction: 1.743
Molar Refractivity: 102.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 1.25
ACD/KOC (pH 5.5): 12.73
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 41.99
ACD/KOC (pH 7.4): 425.98
Polar Surface Area: 53 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 76.6±5.0 dyne/cm
Molar Volume: 254.4±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.36E-013  (Modified Grain method)
    Subcooled liquid VP: 5.4E-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):  1.193
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.686E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -10.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2305
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6674  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7171  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1174
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5431
 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):  7.2E-009 Pa (5.4E-011 mm Hg)
  Log Koa (Koawin est  ): 13.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  417 
       Octanol/air (Koa) model:  18.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 558.3980 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.791 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.500000 E-17 cm3/molecule-sec
      Half-Life =     0.043 Days (at 7E11 mol/cm3)
      Half-Life =      1.038 Hrs
   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    :  224.7
      Log Koc:  2.352 

 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 = 2.067 (BCF = 116.8)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.006E+009  hours   (4.193E+007 days)
    Half-Life from Model Lake : 1.098E+010  hours   (4.575E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.00332         0.319        1000       
   Water     7.1             4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  0.993           3.89e+004    0          
     Persistence Time: 4.37e+003 hr

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