ChemSpider 2D Image | estradiol dienanthate | C32H48O4

estradiol dienanthate

  • Molecular FormulaC32H48O4
  • Average mass496.721 Da
  • Monoisotopic mass496.355255 Da
  • ChemSpider ID145199

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(17β)-Estra-1,3,5(10)-trien-3,17-diyl-diheptanoat [German] [ACD/IUPAC Name]
(17β)-Estra-1,3,5(10)-triene-3,17-diyl diheptanoate [ACD/IUPAC Name]
231-792-8 [EINECS]
7732-97-0 [RN]
Diheptanoate de (17β)-estra-1,3,5(10)-triène-3,17-diyle [French] [ACD/IUPAC Name]
estradiol dienanthate
Estradiol, diheptanoate
Heptanoic acid, (17β)-estra-1,3,5(10)-triene-3,17-diyl ester [ACD/Index Name]
(8R,9S,13S,14S,17S)-13-Methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diyl diheptanoate
[(8R,9S,13S,14S,17S)-3-heptanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] heptanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

65C72P1860 [DBID]
UNII:65C72P1860 [DBID]
UNII-65C72P1860 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 579.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 280.9±28.5 °C
Index of Refraction: 1.535
Molar Refractivity: 144.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 10.41
ACD/LogD (pH 5.5): 9.53
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3628058.25
ACD/LogD (pH 7.4): 9.53
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3628058.25
Polar Surface Area: 53 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 43.4±5.0 dyne/cm
Molar Volume: 464.6±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) =  9.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-010  (Modified Grain method)
    Subcooled liquid VP: 9.07E-009 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):  2.456e-006
       log Kow used: 9.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9674e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.768E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.94  (KowWin est)
  Log Kaw used:  -3.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0017
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6167  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8366  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5800
   Biowin6 (MITI Non-Linear Model):   0.2937
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7399
 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):  1.21E-006 Pa (9.07E-009 mm Hg)
  Log Koa (Koawin est  ): 13.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48 
       Octanol/air (Koa) model:  11.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.0609 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.463 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.939E+007
      Log Koc:  7.288 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.303E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.642  days   
  Kb Half-Life at pH 7:     186.422  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      282.3  hours   (11.76 days)
    Half-Life from Model Lake :       3266  hours   (136.1 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.072           6.93         1000       
   Water     1.82            900          1000       
   Soil      31.2            1.8e+003     1000       
   Sediment  67              8.1e+003     0          
     Persistence Time: 3.31e+003 hr

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