ChemSpider 2D Image | dihydroetorphine | C25H35NO4

dihydroetorphine

  • Molecular FormulaC25H35NO4
  • Average mass413.550 Da
  • Monoisotopic mass413.256622 Da
  • ChemSpider ID96924

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(5α,6β,14β,18R)-18-[(2R)-2-Hydroxy-2-pentanyl]-6-methoxy-17-methyl-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol [ACD/IUPAC Name]
(5α,6β,14β,18R)-18-[(2R)-2-Hydroxy-2-pentanyl]-6-methoxy-17-methyl-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol [German] [ACD/IUPAC Name]
(5α,6β,14β,18R)-18-[(2R)-2-Hydroxy-2-pentanyl]-6-méthoxy-17-méthyl-18,19-dihydro-4,5-époxy-6,14-éthénomorphinane-3-ol [French] [ACD/IUPAC Name]
14357-76-7 [RN]
6,14-Ethenomorphinan-3-ol, 4,5-epoxy-18,19-dihydro-18-[(1R)-1-hydroxy-1-methylbutyl]-6-methoxy-17-methyl-, (5α,6β,14β,18R)- [ACD/Index Name]
dihydroetorphine
(1S,2R,6S,14R,15R,16R)-16-[(2R)-2-hydroxypentan-2-yl]-15-methoxy-3-methyl-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7,9,11-trien-11-ol
18,19-dihydroetorphine
6,14-Ethenomorphinan-7-methanol, 4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-α,17-dimethyl-α-propyl-, (5α,7α(R))-
6,14-Ethenomorphinan-7-methanol, 4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-α,17-dimethyl-α-propyl-, (αR,5α,7α)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

QQX8S479YV [DBID]
UNII:QQX8S479YV [DBID]
UNII-QQX8S479YV [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 554.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 289.0±30.1 °C
Index of Refraction: 1.633
Molar Refractivity: 114.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.76
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 22.50
ACD/KOC (pH 7.4): 173.68
Polar Surface Area: 62 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 59.2±5.0 dyne/cm
Molar Volume: 321.6±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-012  (Modified Grain method)
    Subcooled liquid VP: 3.3E-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):  44.77
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.538 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.497E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -15.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4353
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0967  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3878  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1255
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6349
 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):  4.4E-008 Pa (3.3E-010 mm Hg)
  Log Koa (Koawin est  ): 18.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  68.2 
       Octanol/air (Koa) model:  1.79E+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 = 263.6814 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.206 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.585E+004
      Log Koc:  4.413 

 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 = 1.787 (BCF = 61.3)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.096E+014  hours   (8.734E+012 days)
    Half-Life from Model Lake : 2.287E+015  hours   (9.528E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       4.05e-008       0.973        1000       
   Water     5.65            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.291           3.89e+004    0          
     Persistence Time: 7.09e+003 hr

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