ChemSpider 2D Image | LS-1727 | C21H29ClN2O4

LS-1727

  • Molecular FormulaC21H29ClN2O4
  • Average mass408.919 Da
  • Monoisotopic mass408.181580 Da
  • ChemSpider ID283976

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(17β)-3-Oxoestr-4-en-17-yl (2-chloroethyl)nitrosocarbamate [ACD/IUPAC Name]
(17β)-3-Oxoestr-4-en-17-yl-(2-chlorethyl)nitrosocarbamat [German] [ACD/IUPAC Name]
(2-Chloroéthyl)nitrosocarbamate de (17β)-3-oxoestr-4-én-17-yle [French] [ACD/IUPAC Name]
Carbamic acid, N-(2-chloroethyl)-N-nitroso-, (17β)-3-oxoestr-4-en-17-yl ester [ACD/Index Name]
Estr-4-en-3-one, 17-[[[(2-chloroethyl)nitrosoamino]carbonyl]oxy]-, (17β)-
LS-1727 [Wiki]
Nandrolone chloroethylnitrosocarbamate
54025-36-4 [RN]

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

NSC269719 [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: 529.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 274.0±32.9 °C
Index of Refraction: 1.661
Molar Refractivity: 105.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 627.49
ACD/KOC (pH 5.5): 3500.49
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 627.49
ACD/KOC (pH 7.4): 3500.49
Polar Surface Area: 76 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 54.6±7.0 dyne/cm
Molar Volume: 284.1±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-010  (Modified Grain method)
    Subcooled liquid VP: 2.07E-008 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):  0.1692
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48241 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.802E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -9.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2644
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8877  (months      )
   Biowin4 (Primary Survey Model) :   2.9815  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0075
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7687
 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):  2.76E-006 Pa (2.07E-008 mm Hg)
  Log Koa (Koawin est  ): 14.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09 
       Octanol/air (Koa) model:  101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.9616 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.107 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.459E+005
      Log Koc:  5.391 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.857E-012  L/mol-sec
  Kb Half-Life at pH 8: 1.183E+010  years  
  Kb Half-Life at pH 7: 1.183E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.089 (BCF = 1227)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.387E+008  hours   (9.946E+006 days)
    Half-Life from Model Lake : 2.604E+009  hours   (1.085E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.00122         1.39         1000       
   Water     6.58            1.44e+003    1000       
   Soil      76.6            2.88e+003    1000       
   Sediment  16.8            1.3e+004     0          
     Persistence Time: 3.33e+003 hr

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