ChemSpider 2D Image | meso-Hexestrol | C18H22O2

meso-Hexestrol

  • Molecular FormulaC18H22O2
  • Average mass270.366 Da
  • Monoisotopic mass270.161987 Da
  • ChemSpider ID166848
  • defined stereocentres - 2 of 2 defined stereocentres


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meso-Hexestrol
(±)-Hexestrol
201-518-1 [EINECS]
227-082-2 [EINECS]
4,4'-(1,2-Diethylethylene)diphenol
4,4'-Dihydroxy-a,b-diethyldiphenylethane
4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol
4-[(3R,4S)-4-(4-Hydroxyphenyl)-3-hexanyl]phenol [ACD/IUPAC Name]
4-[(3R,4S)-4-(4-Hydroxyphenyl)-3-hexanyl]phenol [German] [ACD/IUPAC Name]
4-[(3R,4S)-4-(4-Hydroxyphényl)-3-hexanyl]phénol [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

10BI795R7D [DBID]
2074 [DBID]
3209460 [DBID]
HSDB 2149 [DBID]
NCGC00016334-01 [DBID]
NSC 9894 [DBID]
NSC9894 [DBID]
ZINC00056547 [DBID]
ZINC00056548 [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: 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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