InChI=1/C23H34O3/c1-4-21(25)26-14-16-6-8-19-18-7-5-15-13-17(24)9-11-22(15,2)20(18)10-12-23(16,19)3/h13,16,18-20H,4-12,14H2,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	24891
Empirical Formula:	C₂₃H₃₄O₃
Molecular Weight:	358.5143
Nominal Mass:	358 Da
Average Mass:	358.5143 Da
Monoisotopic Mass:	358.250795 Da

Systematic Name:

(3-oxoandrost-4-en-17-yl)methyl propanoate

SMILES:

O=C4\C=C2/C(C1CCC3(C(CCC3C1CC2)COC(=O)CC)C)(C)CC4 Copy

InChI:

InChI=1/C23H34O3/c1-4-21(25)26-14-16-6-8-19-18-7-5-15-13-17(24)9-11-22(15,2)20(18)10-12-23(16,19)3/h13,16,18-20H,4-12,14H2,1-3H3 Copy

InChIKey:

ORXKNIAJKFHQLA-UHFFFAOYAI

Std. InChI:

InChI=1S/C23H34O3/c1-4-21(25)26-14-16-6-8-19-18-7-5-15-13-17(24)9-11-22(15,2)20(18)10-12-23(16,19)3/h13,16,18-20H,4-12,14H2,1-3H3 Copy

Std. InChIKey:

ORXKNIAJKFHQLA-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	5.43	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.43	ACD/LogD (pH 7.4):	5.43
ACD/BCF (pH 5.5):	7937.13	ACD/BCF (pH 7.4):	7937.13
ACD/KOC (pH 5.5):	21526.29	ACD/KOC (pH 7.4):	21526.29
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	43.37 Å²
Index of Refraction:	1.535	Molar Refractivity:	101.95 cm³
Molar Volume:	327.3 cm³	Polarizability:	40.41 10^-24cm³
Surface Tension:	41.7 dyne/cm	Density:	1.09 g/cm³
Flash Point:	200.6 °C	Enthalpy of Vaporization:	72.83 kJ/mol
Boiling Point:	466.5 °C at 760 mmHg	Vapour Pressure:	7.06E-09 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.25E-008  (Modified Grain method)
    Subcooled liquid VP: 2.29E-006 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):  0.1783
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23678 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.183E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -4.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3900
   Biowin2 (Non-Linear Model)     :   0.1299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1004  (months      )
   Biowin4 (Primary Survey Model) :   3.2303  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5561
   Biowin6 (MITI Non-Linear Model):   0.1936
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1150
 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):  0.000305 Pa (2.29E-006 mm Hg)
  Log Koa (Koawin est  ): 10.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00983 
       Octanol/air (Koa) model:  0.0027 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.262 
       Mackay model           :  0.44 
       Octanol/air (Koa) model:  0.178 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.2192 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.220 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.351 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.467E+004
      Log Koc:  4.650 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.721E-002  L/mol-sec
  Kb Half-Life at pH 8:     140.211  days   
  Kb Half-Life at pH 7:       3.839  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.348 (BCF = 2227)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2739  hours   (114.1 days)
    Half-Life from Model Lake : 3.004E+004  hours   (1252 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.0387          2.22         1000       
   Water     6.97            1.44e+003    1000       
   Soil      56              2.88e+003    1000       
   Sediment  37              1.3e+004     0          
     Persistence Time: 2.56e+003 hr

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