ChemSpider 2D Image | 16-(1-Aziridinyl)-12,20-dioxopregnan-3-yl acetate | C25H37NO4

16-(1-Aziridinyl)-12,20-dioxopregnan-3-yl acetate

  • Molecular FormulaC25H37NO4
  • Average mass415.566 Da
  • Monoisotopic mass415.272247 Da
  • ChemSpider ID236251

More details:

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

16-(1-Aziridinyl)-12,20-dioxopregnan-3-yl acetate [ACD/IUPAC Name]
16-(1-Aziridinyl)-12,20-dioxopregnan-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 16-(1-aziridinyl)-12,20-dioxoprégnan-3-yle [French] [ACD/IUPAC Name]
Pregnane-12,20-dione, 3-(acetyloxy)-16-(1-aziridinyl)- [ACD/Index Name]
16-(AZIRIDIN-1-YL)-12,20-DIOXOPREGNAN-3-YL ACETATE
19459-60-0 [RN]
19564-09-1 [RN]

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

NCI60_000213 [DBID]
NSC109128 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 514.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 265.1±30.1 °C
Index of Refraction: 1.556
Molar Refractivity: 113.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 5.59
ACD/KOC (pH 5.5): 54.85
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 72.54
ACD/KOC (pH 7.4): 712.32
Polar Surface Area: 63 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 352.7±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-009  (Modified Grain method)
    Subcooled liquid VP: 1.04E-007 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):  134.9
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  936.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.715E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -11.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1644
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6970  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8378  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3717
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6414
 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):  1.39E-005 Pa (1.04E-007 mm Hg)
  Log Koa (Koawin est  ): 14.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.887 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.6464 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.204 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.916 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1890
      Log Koc:  3.276 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.344 (BCF = 22.09)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.957E+010  hours   (8.153E+008 days)
    Half-Life from Model Lake : 2.135E+011  hours   (8.894E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       1.95e-006       2.41         1000       
   Water     10.1            4.32e+003    1000       
   Soil      89.8            8.64e+003    1000       
   Sediment  0.124           3.89e+004    0          
     Persistence Time: 5.28e+003 hr

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