ChemSpider 2D Image | Isodienestrol | C18H18O2

Isodienestrol

  • Molecular FormulaC18H18O2
  • Average mass266.334 Da
  • Monoisotopic mass266.130676 Da
  • ChemSpider ID4512167

  • Double-bond stereo - Double-bond stereo

More details:

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

35495-11-5 [RN]
4,4'-(1,2-Diethylidene-1,2-ethanediyl)bisphenol
4,4'-(2Z,4Z)-hexa-2,4-diene-3,4-diyldiphenol
4,4'-(Diethylideneethylene)diphenol
4,4'-[(2Z,4Z)-2,4-Hexadien-3,4-diyl]diphenol [German] [ACD/IUPAC Name]
4,4'-[(2Z,4Z)-2,4-Hexadiene-3,4-diyl]diphenol [ACD/IUPAC Name]
4,4'-[(2Z,4Z)-2,4-Hexadiène-3,4-diyl]diphénol [French] [ACD/IUPAC Name]
iso-Dienestrol
Isodienestrol
Phenol, 4,4'-[(1Z,2Z)-1,2-diethylidene-1,2-ethanediyl]bis- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45CG6C2N6E [DBID]
CCRIS 7090 [DBID]
NSC59809 [DBID]
UNII:45CG6C2N6E [DBID]
UNII-45CG6C2N6E [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: 395.4±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 181.4±16.9 °C
    Index of Refraction: 1.624
    Molar Refractivity: 83.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.41
    ACD/LogD (pH 5.5): 4.50
    ACD/BCF (pH 5.5): 1537.38
    ACD/KOC (pH 5.5): 6648.05
    ACD/LogD (pH 7.4): 4.49
    ACD/BCF (pH 7.4): 1534.85
    ACD/KOC (pH 7.4): 6637.10
    Polar Surface Area: 40 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 235.9±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-008  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  1.694
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.423 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.255E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -9.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8524
   Biowin2 (Non-Linear Model)     :   0.7396
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7233  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5428  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1272
   Biowin6 (MITI Non-Linear Model):   0.0419
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0721
 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):  2.91E-005 Pa (2.18E-007 mm Hg)
  Log Koa (Koawin est  ): 15.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  389 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.788 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 323.2177 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.826 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  4928.040039 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.335 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.692E+005
      Log Koc:  5.755 

 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 = 3.478 (BCF = 3004)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.302E+008  hours   (9.593E+006 days)
    Half-Life from Model Lake : 2.512E+009  hours   (1.047E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       6.55e-005       0.00554      1000       
   Water     6.73            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  37.6            8.1e+003     0          
     Persistence Time: 2.2e+003 hr

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