ChemSpider 2D Image | (5alpha,8xi,9xi,14xi,17beta)-3-Oxoandrostan-17-yl N-[(2-chloroethyl)(nitroso)carbamoyl]-L-alaninate | C25H38ClN3O5

(5α,8ξ,9ξ,14ξ,17β)-3-Oxoandrostan-17-yl N-[(2-chloroethyl)(nitroso)carbamoyl]-L-alaninate

  • Molecular FormulaC25H38ClN3O5
  • Average mass496.039 Da
  • Monoisotopic mass495.250000 Da
  • ChemSpider ID114256
  • defined stereocentres - 5 of 8 defined stereocentres


More details:






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

(5α,8ξ,9ξ,14ξ,17β)-3-Oxoandrostan-17-yl N-[(2-chloroethyl)(nitroso)carbamoyl]-L-alaninate [ACD/IUPAC Name]
(5α,8ξ,9ξ,14ξ,17β)-3-Oxoandrostan-17-yl-N-[(2-chlorethyl)(nitroso)carbamoyl]-L-alaninat [German] [ACD/IUPAC Name]
L-Alanine, N-[[(2-chloroethyl)nitrosoamino]carbonyl]-, (5α,8ξ,9ξ,14ξ,17β)-3-oxoandrostan-17-yl ester [ACD/Index Name]
N-[(2-Chloroéthyl)(nitroso)carbamoyl]-L-alaninate de (5α,8ξ,9ξ,14ξ,17β)-3-oxoandrostan-17-yle [French] [ACD/IUPAC Name]
2-Chloroethylnitrosocarbamoylalanine 17-dihydrotestosterone ester
89083-93-2 [RN]
Cnc-ala-dht-17-ester
L-Alanine, N-(((2-chloroethyl)nitrosoamino)carbonyl)-, (5α,17β)-3-oxoandrostan-17-yl ester

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.640
Molar Refractivity: 127.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1561.38
ACD/KOC (pH 5.5): 6721.97
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1546.98
ACD/KOC (pH 7.4): 6659.99
Polar Surface Area: 105 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 52.4±7.0 dyne/cm
Molar Volume: 353.8±7.0 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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-012  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  0.05458
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5796 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.268E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -12.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2131
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6233  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9313  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1233
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3025
 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):  3.81E-008 Pa (2.86E-010 mm Hg)
  Log Koa (Koawin est  ): 17.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  78.7 
       Octanol/air (Koa) model:  2.8E+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 =  43.4299 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.955 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.985E+005
      Log Koc:  5.475 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.454E-002  L/mol-sec
  Kb Half-Life at pH 8:     232.264  days   
  Kb Half-Life at pH 7:       6.359  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.036 (BCF = 1086)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.579E+010  hours   (3.575E+009 days)
    Half-Life from Model Lake : 9.359E+011  hours   (3.9E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.000118        5.91         1000       
   Water     3.14            4.32e+003    1000       
   Soil      86              8.64e+003    1000       
   Sediment  10.9            3.89e+004    0          
     Persistence Time: 9.12e+003 hr




                    

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