ChemSpider 2D Image | estrololactone | C18H22O3

estrololactone

  • Molecular FormulaC18H22O3
  • Average mass286.366 Da
  • Monoisotopic mass286.156891 Da
  • ChemSpider ID194599

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4aS,4bR,10bS,12aS)-3,4,4a,4b,5,6,10b,11,12,12a-Decahydro-8-hydroxy-12a-methyl-2H-phenanthro[2,1-b]pyran-2-one
(4aS,4bR,10bS,12aS)-8-Hydroxy-12a-methyl-3,4,4a,4b,5,6,10b,11,12,12a-decahydro-2H-naphtho[2,1-f]chromen-2-on [German] [ACD/IUPAC Name]
(4aS,4bR,10bS,12aS)-8-Hydroxy-12a-methyl-3,4,4a,4b,5,6,10b,11,12,12a-decahydro-2H-naphtho[2,1-f]chromen-2-one [ACD/IUPAC Name]
(4aS,4bR,10bS,12aS)-8-Hydroxy-12a-méthyl-3,4,4a,4b,5,6,10b,11,12,12a-décahydro-2H-naphto[2,1-f]chromén-2-one [French] [ACD/IUPAC Name]
2H-Phenanthro[2,1-b]pyran-2-one, 3,4,4a,4b,5,6,10b,11,12,12a-decahydro-8-hydroxy-12a-methyl-, (4aS,4bR,10bS,12aS)- [ACD/Index Name]
604-82-0 [RN]
estrololactone
(4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one
13,17-Secoestra-1,3,5(10)-trien-17-oic acid, 3, 13α-dihydroxy-, δ-lactone
13,17-Secoestra-1,3,5(10)-trien-17-oic acid, 3,13α-dihydroxy-, δ-lactone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4VR2FJ2C9D [DBID]
C14496 [DBID]
NSC 12172 [DBID]
NSC12172 [DBID]
UNII:4VR2FJ2C9D [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: 496.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 210.7±21.5 °C
Index of Refraction: 1.575
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 287.09
ACD/KOC (pH 5.5): 2000.11
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 286.67
ACD/KOC (pH 7.4): 1997.16
Polar Surface Area: 47 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 240.9±3.0 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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-008  (Modified Grain method)
    Subcooled liquid VP: 2.96E-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):  81.18
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.967 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-009  atm-m3/mole
   Group Method:   1.23E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.874E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -7.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8266
   Biowin2 (Non-Linear Model)     :   0.9665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4011  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4127  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4189
   Biowin6 (MITI Non-Linear Model):   0.2756
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3358
 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):  3.95E-005 Pa (2.96E-007 mm Hg)
  Log Koa (Koawin est  ): 10.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.076 
       Octanol/air (Koa) model:  0.00935 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.733 
       Mackay model           :  0.859 
       Octanol/air (Koa) model:  0.428 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.2748 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.094 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.796 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.645E+004
      Log Koc:  4.667 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.859 (BCF = 72.36)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.055E+007  hours   (3.356E+006 days)
    Half-Life from Model Lake : 8.787E+008  hours   (3.661E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.000408        2.19         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.567           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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