InChI=1/C28H44O4/c1-18(29)31-21-13-15-27(2)20(17-21)9-10-22-23-11-12-25(28(23,3)16-14-24(22)27)32-26(30)19-7-5-4-6-8-19/h19-25H,4-17H2,1-3H3/t20-,21-,22-,23-,24-,25-,27-,28-/m0/s1

Inherent Properties, Identifiers and References

ChemSpider ID:	195022
Empirical Formula:	C₂₈H₄₄O₄
Molecular Weight:	444.6466
Nominal Mass:	444 Da
Average Mass:	444.6466 Da
Monoisotopic Mass:	444.32396 Da

Systematic Name:

(3beta,5alpha,17beta)-3-(acetyloxy)androstan-17-yl cyclohexanecarboxylate

SMILES:

O=C(O[C@H]5CC[C@]4([C@@H](CC[C@H]3[C@@H]2CC[C@H](OC(=O)C1CCCCC1)[C@@]2(C)CC[C@@H]34)C5)C)C Copy

InChI:

InChI=1/C28H44O4/c1-18(29)31-21-13-15-27(2)20(17-21)9-10-22-23-11-12-25(28(23,3)16-14-24(22)27)32-26(30)19-7-5-4-6-8-19/h19-25H,4-17H2,1-3H3/t20-,21-,22-,23-,24-,25-,27-,28-/m0/s1 Copy

InChIKey:

UCQQTYPFMHIJRO-IOYLNEAKBI

Std. InChI:

InChI=1S/C28H44O4/c1-18(29)31-21-13-15-27(2)20(17-21)9-10-22-23-11-12-25(28(23,3)16-14-24(22)27)32-26(30)19-7-5-4-6-8-19/h19-25H,4-17H2,1-3H3/t20-,21-,22-,23-,24-,25-,27-,28-/m0/s1 Copy

Std. InChIKey:

UCQQTYPFMHIJRO-IOYLNEAKSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	8.18	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	52.6 Å²
Index of Refraction:	1.531	Molar Refractivity:	125.06 cm³
Molar Volume:	403.9 cm³	Polarizability:	49.57 10^-24cm³
Surface Tension:	42.8 dyne/cm	Density:	1.1 g/cm³
Flash Point:	246.1 °C	Enthalpy of Vaporization:	78.41 kJ/mol
Boiling Point:	512.8 °C at 760 mmHg	Vapour Pressure:	1.25E-10 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-008  (Modified Grain method)
    Subcooled liquid VP: 3.59E-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):  0.0003136
       log Kow used: 7.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014653 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-006  atm-m3/mole
   Group Method:   3.01E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.369E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.86  (KowWin est)
  Log Kaw used:  -3.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5164
   Biowin2 (Non-Linear Model)     :   0.8033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0727  (months      )
   Biowin4 (Primary Survey Model) :   3.3572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5765
   Biowin6 (MITI Non-Linear Model):   0.1036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1314
 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):  4.79E-005 Pa (3.59E-007 mm Hg)
  Log Koa (Koawin est  ): 11.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0627 
       Octanol/air (Koa) model:  0.0925 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.694 
       Mackay model           :  0.834 
       Octanol/air (Koa) model:  0.881 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.8941 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.139 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.764 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.399E+006
      Log Koc:  6.146 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.918E-002  L/mol-sec
  Kb Half-Life at pH 8:     204.748  days   
  Kb Half-Life at pH 7:       5.606  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.635 (BCF = 4315)
       log Kow used: 7.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.102E+004  hours   (1709 days)
    Half-Life from Model Lake : 4.477E+005  hours   (1.865E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0399          6.28         1000       
   Water     1.34            1.44e+003    1000       
   Soil      33.8            2.88e+003    1000       
   Sediment  64.8            1.3e+004     0          
     Persistence Time: 5.08e+003 hr

SimBioSys LASSO