ChemSpider 2D Image | 2-[17-(Cyclopropylmethyl)-3,6-dimethoxy-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-18-yl]-2-butanol | C28H37NO4

2-[17-(Cyclopropylmethyl)-3,6-dimethoxy-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-18-yl]-2-butanol

  • Molecular FormulaC28H37NO4
  • Average mass451.598 Da
  • Monoisotopic mass451.272247 Da
  • ChemSpider ID2341344

More details:






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

2-[17-(Cyclopropylmethyl)-3,6-dimethoxy-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-18-yl]-2-butanol [ACD/IUPAC Name]
2-[17-(Cyclopropylmethyl)-3,6-dimethoxy-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-18-yl]-2-butanol [German] [ACD/IUPAC Name]
2-[17-(Cyclopropylméthyl)-3,6-diméthoxy-7,8-didéhydro-18,19-dihydro-4,5-époxy-6,14-éthénomorphinane-18-yl]-2-butanol [French] [ACD/IUPAC Name]
2-Butanol, 2-[17-(cyclopropylmethyl)-7,8-didehydro-4,5-epoxy-18,19-dihydro-3,6-dimethoxy-6,14-ethenomorphinan-18-yl]- [ACD/Index Name]
16549-56-7 [RN]
2-(N-Cyclopropylmethyl-4,5α-epoxy-3,6-dimethoxy-6,14-endo-ethenomorphinan-7α-yl)-2-butanol
Homprenorfina
Homprenorphin
Homprenorphine
Homprenorphine [INN:BAN] [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.636
Molar Refractivity: 126.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 1.87
ACD/KOC (pH 5.5): 10.54
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 93.91
ACD/KOC (pH 7.4): 529.91
Polar Surface Area: 51 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 56.9±5.0 dyne/cm
Molar Volume: 353.8±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-012  (Modified Grain method)
    Subcooled liquid VP: 1.11E-010 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):  2.733
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15597 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 :   2.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.218E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -13.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4373
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8981  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3704  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1682
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6452
 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):  1.48E-008 Pa (1.11E-010 mm Hg)
  Log Koa (Koawin est  ): 17.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  203 
       Octanol/air (Koa) model:  6.37E+004 
   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 = 300.9912 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.586 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  4.138E+004
      Log Koc:  4.617 

 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 = 2.667 (BCF = 464.7)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.63E+011  hours   (2.346E+010 days)
    Half-Life from Model Lake : 6.142E+012  hours   (2.559E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       4.04e-005       0.848        1000       
   Water     3.71            4.32e+003    1000       
   Soil      92.2            8.64e+003    1000       
   Sediment  4.11            3.89e+004    0          
     Persistence Time: 8.41e+003 hr




                    

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