ChemSpider 2D Image | Chlornaltrexamine | C24H32Cl2N2O3

Chlornaltrexamine

  • Molecular FormulaC24H32Cl2N2O3
  • Average mass467.428 Da
  • Monoisotopic mass466.178986 Da
  • ChemSpider ID4588895

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5α,6β)-6-[Bis(2-chlorethyl)amino]-17-(cyclopropylmethyl)-4,5-epoxymorphinan-3,14-diol [German] [ACD/IUPAC Name]
(5α,6β)-6-[Bis(2-chloroethyl)amino]-17-(cyclopropylmethyl)-4,5-epoxymorphinan-3,14-diol [ACD/IUPAC Name]
(5α,6β)-6-[Bis(2-chloroéthyl)amino]-17-(cyclopropylméthyl)-4,5-époxymorphinane-3,14-diol [French] [ACD/IUPAC Name]
67025-94-9 [RN]
Chlornaltrexamine [Wiki]
β-CNA
Morphinan-3,14-diol, 6-[bis(2-chloroethyl)amino]-17-(cyclopropylmethyl)-4,5-epoxy-, (5α,6β)- [ACD/Index Name]
67025-98-3 [RN]
6β-(Bis(2-chloroethyl)amino)-17-(cyclopropylmethyl)-4,5α-epoxymorphinan-3,14-diol
Morphinan-3,14-diol, 6-(bis(2-chloroethyl)amino)-17-(cyclopropylmethyl)-4,5-epoxy-, (5-α,6-β)-
More...

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

BRN 5405756 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 574.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 301.4±30.1 °C
Index of Refraction: 1.666
Molar Refractivity: 122.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.21
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 22.08
ACD/KOC (pH 7.4): 234.61
Polar Surface Area: 56 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 67.8±5.0 dyne/cm
Molar Volume: 328.1±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-015  (Modified Grain method)
    Subcooled liquid VP: 2.88E-013 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):  4.274
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.167 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 :   1.37E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.641E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -13.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6648
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0373  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2089  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1008
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8353
 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):  3.84E-011 Pa (2.88E-013 mm Hg)
  Log Koa (Koawin est  ): 16.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81E+004 
       Octanol/air (Koa) model:  3.1E+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 = 595.8133 E-12 cm3/molecule-sec
      Half-Life =     0.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.925 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   316.074982 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.221 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    :  221.4
      Log Koc:  2.345 

 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 = 1.493 (BCF = 31.1)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.24E+011  hours   (3.85E+010 days)
    Half-Life from Model Lake : 1.008E+013  hours   (4.2E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.000987        0.0724       1000       
   Water     11.1            4.32e+003    1000       
   Soil      88.6            8.64e+003    1000       
   Sediment  0.216           3.89e+004    0          
     Persistence Time: 3.39e+003 hr

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