ChemSpider 2D Image | hexestrol | C18H22O2

hexestrol

  • Molecular FormulaC18H22O2
  • Average mass270.366 Da
  • Monoisotopic mass270.161987 Da
  • ChemSpider ID3480

More details:






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

(R*,S*)-4,4'-(1,2-Diethyl-1,2-ethanediyl)bisphenol
201-518-1 [EINECS]
4,4'-(3,4-Hexandiyl)diphenol [German] [ACD/IUPAC Name]
4,4'-(3,4-Hexanediyl)diphenol [ACD/IUPAC Name]
4,4'-(3,4-Hexanediyl)diphénol [French] [ACD/IUPAC Name]
4,4'-hexane-3,4-diyldiphenol
Hexane, 3,4-bis(p-hydroxyphenyl)-
hexestrol [INN]
hexestrol [French] [INN]
hexestrol [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

46320_RIEDEL [DBID]
C13101 [DBID]
D01641 [DBID]
DivK1c_000443 [DBID]
H7753_SIGMA [DBID]
HSDB 2149 [DBID]
KBio1_000443 [DBID]
KBio2_000967 [DBID]
KBio2_003535 [DBID]
KBio2_006103 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 399.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 181.6±16.9 °C
Index of Refraction: 1.582
Molar Refractivity: 82.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1416.76
ACD/KOC (pH 5.5): 6270.32
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1411.16
ACD/KOC (pH 7.4): 6245.52
Polar Surface Area: 40 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 247.3±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-008  (Modified Grain method)
    MP  (exp database):  186.5 deg C
    Subcooled liquid VP: 5.72E-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):  1.149
       log Kow used: 5.60 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  12 mg/L (37 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8367 mg/L
    Wat Sol (Exper. database match) =  12.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-011  atm-m3/mole
   Group Method:   1.07E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.623E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -9.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9598
   Biowin2 (Non-Linear Model)     :   0.8948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5647  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1821
   Biowin6 (MITI Non-Linear Model):   0.1280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0358
 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):  7.63E-005 Pa (5.72E-007 mm Hg)
  Log Koa (Koawin est  ): 14.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0393 
       Octanol/air (Koa) model:  112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.587 
       Mackay model           :  0.759 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.9925 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.442 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.673 (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 = 3.609 (BCF = 4065)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.997E+007  hours   (3.749E+006 days)
    Half-Life from Model Lake : 9.815E+008  hours   (4.09E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       0.000291        2.88         1000       
   Water     4.94            900          1000       
   Soil      57              1.8e+003     1000       
   Sediment  38              8.1e+003     0          
     Persistence Time: 2.87e+003 hr




                    

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