ChemSpider 2D Image | (5beta,9alpha,18R)-17-Allyl-18-[bis(2-chloroethyl)amino]-6-methoxy-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol | C26H32Cl2N2O3

(5β,9α,18R)-17-Allyl-18-[bis(2-chloroethyl)amino]-6-methoxy-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol

  • Molecular FormulaC26H32Cl2N2O3
  • Average mass491.450 Da
  • Monoisotopic mass490.178986 Da
  • ChemSpider ID115053
  • defined stereocentres - 4 of 6 defined stereocentres


More details:






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

(5β,9α,18R)-17-Allyl-18-[bis(2-chlorethyl)amino]-6-methoxy-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol [German] [ACD/IUPAC Name]
(5β,9α,18R)-17-Allyl-18-[bis(2-chloroethyl)amino]-6-methoxy-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol [ACD/IUPAC Name]
(5β,9α,18R)-17-Allyl-18-[bis(2-chloroéthyl)amino]-6-méthoxy-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-(2-propen-1-yl)-, (5β,9α,18R)- [ACD/Index Name]
123553-00-4 [RN]
6,14-Ethenomorphinan-3-ol, 7-(bis(2-chloroethyl)amino)-4,5-epoxy-6-methoxy-17-(2-propenyl)-, (5α,7α)-
6,14-Ethenomorphinan-3-ol,7-[bis(2-chloroethyl)amino]-4,5-epoxy-6-methoxy-17-(2-propenyl)-, (5a,7a)- (9CI)
A-α-Cao
N-ALLYL-7-N,N-BIS(SS-CHLOROETHYL)AMINO-6,14-ENDOETHENOTETRAHYDRONORORIPAVINE
N-Allyl-7-N,N-bis(β-chloroethyl)amino-6,14-endoethenotetrahydronororipavine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 566.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 296.4±30.1 °C
Index of Refraction: 1.655
Molar Refractivity: 131.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 7.51
ACD/KOC (pH 5.5): 64.07
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 117.56
ACD/KOC (pH 7.4): 1002.41
Polar Surface Area: 45 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 61.2±5.0 dyne/cm
Molar Volume: 357.5±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-015  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  1.382
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7322 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 :   3.81E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.257E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -13.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2075
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7634  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.0111  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1435
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5534
 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):  2.17E-010 Pa (1.63E-012 mm Hg)
  Log Koa (Koawin est  ): 17.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E+004 
       Octanol/air (Koa) model:  2.74E+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 = 687.2000 E-12 cm3/molecule-sec
      Half-Life =     0.016 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.207 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   317.449982 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.198 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    :  1345
      Log Koc:  3.129 

 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 = 1.797 (BCF = 62.64)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.407E+012  hours   (1.419E+011 days)
    Half-Life from Model Lake : 3.716E+013  hours   (1.548E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.000371        0.0703       1000       
   Water     6.86            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  0.364           3.89e+004    0          
     Persistence Time: 5.24e+003 hr




                    

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