ChemSpider 2D Image | (17beta)-1-Chloroestra-1,3,5(10)-triene-3,17-diol | C18H23ClO2

(17β)-1-Chloroestra-1,3,5(10)-triene-3,17-diol

  • Molecular FormulaC18H23ClO2
  • Average mass306.827 Da
  • Monoisotopic mass306.138672 Da
  • ChemSpider ID60707

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(17β)-1-Chlorestra-1,3,5(10)-trien-3,17-diol [German] [ACD/IUPAC Name]
(17β)-1-Chloroestra-1,3,5(10)-triene-3,17-diol [ACD/IUPAC Name]
(17β)-1-Chloroestra-1,3,5(10)-triène-3,17-diol [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-triene-3,17-diol, 1-chloro-, (17β)- [ACD/Index Name]
1-Chloroestradiol
95846-28-9 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 456.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 230.1±28.7 °C
Index of Refraction: 1.606
Molar Refractivity: 84.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1373.42
ACD/KOC (pH 5.5): 6132.24
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1357.92
ACD/KOC (pH 7.4): 6063.06
Polar Surface Area: 40 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 244.6±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-010  (Modified Grain method)
    Subcooled liquid VP: 1.37E-008 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):  7.866
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.564 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.428E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -4.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6236
   Biowin2 (Non-Linear Model)     :   0.0636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4557  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4099  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3712
   Biowin6 (MITI Non-Linear Model):   0.0270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0362
 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):  1.83E-006 Pa (1.37E-008 mm Hg)
  Log Koa (Koawin est  ): 8.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64 
       Octanol/air (Koa) model:  8.67E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.00689 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.1008 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.994 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.068818 E-17 cm3/molecule-sec
      Half-Life =     0.226 Days (at 7E11 mol/cm3)
      Half-Life =      5.426 Hrs
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  486.4
      Log Koc:  2.687 

 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 = 2.603 (BCF = 400.9)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      761.5  hours   (31.73 days)
    Half-Life from Model Lake :       8454  hours   (352.2 days)

 Removal In Wastewater Treatment:
    Total removal:              44.76  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.28  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0554          1.46         1000       
   Water     15.6            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  7.23            8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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