ChemSpider 2D Image | (5alpha,18S)-18-[Bis(2-chloroethyl)amino]-6-methoxy-17-methyl-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol | C24H30Cl2N2O3

(5α,18S)-18-[Bis(2-chloroethyl)amino]-6-methoxy-17-methyl-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol

  • Molecular FormulaC24H30Cl2N2O3
  • Average mass465.413 Da
  • Monoisotopic mass464.163361 Da
  • ChemSpider ID170324
  • defined stereocentres - 4 of 6 defined stereocentres


More details:






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

(5α,18S)-18-[Bis(2-chlorethyl)amino]-6-methoxy-17-methyl-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol [German] [ACD/IUPAC Name]
(5α,18S)-18-[Bis(2-chloroethyl)amino]-6-methoxy-17-methyl-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol [ACD/IUPAC Name]
(5α,18S)-18-[Bis(2-chloroéthyl)amino]-6-méthoxy-17-méthyl-7,8-didéhydro-18,19-dihydro-4,5-époxy-6,14-éthénomorphinane-3-ol [French] [ACD/IUPAC Name]
6,14-Ethenomorphinan-3-ol, 18-[bis(2-chloroethyl)amino]-7,8-didehydro-4,5-epoxy-18,19-dihydro-6-methoxy-17-methyl-, (5α,18S)- [ACD/Index Name]
7-(N,N-Bis(2-chloroethyl)amino)-6,14-endoethenotetrahydrooripavine
94859-17-3 [RN]
α-Cao

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

Density: 1.4±0.1 g/cm3
Boiling Point: 546.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 284.5±30.1 °C
Index of Refraction: 1.663
Molar Refractivity: 122.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.34
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 24.59
ACD/KOC (pH 7.4): 265.14
Polar Surface Area: 45 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 329.9±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-014  (Modified Grain method)
    Subcooled liquid VP: 8.08E-012 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):  10.68
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.655 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 :   2.90E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.649E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -13.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1951
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8210  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.0487  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1336
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4384
 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):  1.08E-009 Pa (8.08E-012 mm Hg)
  Log Koa (Koawin est  ): 16.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E+003 
       Octanol/air (Koa) model:  5.2E+003 
   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 = 653.4786 E-12 cm3/molecule-sec
      Half-Life =     0.016 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.785 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   316.249969 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.218 Min
   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    :  377.5
      Log Koc:  2.577 

 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 = 1.146 (BCF = 13.98)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.356E+012  hours   (1.815E+011 days)
    Half-Life from Model Lake : 4.751E+013  hours   (1.98E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.00014         0.0712       1000       
   Water     14.4            4.32e+003    1000       
   Soil      85.5            8.64e+003    1000       
   Sediment  0.108           3.89e+004    0          
     Persistence Time: 4.01e+003 hr




                    

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