ChemSpider 2D Image | Hexestrol diacetate (JAN) | C22H26O4

Hexestrol diacetate (JAN)

  • Molecular FormulaC22H26O4
  • Average mass354.439 Da
  • Monoisotopic mass354.183105 Da
  • ChemSpider ID571002
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

4-[(3R,4S)-4-(4-Acetoxyphenyl)-3-hexanyl]phenyl acetate [ACD/IUPAC Name]
4-[(3R,4S)-4-(4-Acetoxyphenyl)-3-hexanyl]phenyl-acetat [German] [ACD/IUPAC Name]
4547-76-6 [RN]
Acétate de 4-[(3R,4S)-4-(4-acétoxyphényl)-3-hexanyl]phényle [French] [ACD/IUPAC Name]
Hexestrol diacetate
Hexestrol diacetate (JAN) [JAN]
Phenol, 4-[(1R,2S)-2-[4-(acetyloxy)phenyl]-1-ethylbutyl]-, acetate [ACD/Index Name]
[4-[(1S,2R)-2-(4-acetoxyphenyl)-1-ethyl-butyl]phenyl] acetate
[4-[(3S,4R)-4-(4-acetyloxyphenyl)hexan-3-yl]phenyl] acetate
[4-[(3S,4R)-4-(4-acetyloxyphenyl)hexan-3-yl]phenyl] ethanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0432698UA0 [DBID]
D02018 [DBID]
UNII:0432698UA0 [DBID]
UNII-0432698UA0 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 443.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 213.8±25.2 °C
Index of Refraction: 1.536
Molar Refractivity: 101.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3743.17
ACD/KOC (pH 5.5): 12569.51
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3743.17
ACD/KOC (pH 7.4): 12569.51
Polar Surface Area: 53 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 325.7±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-006  (Modified Grain method)
    Subcooled liquid VP: 5.23E-006 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):  0.07153
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048683 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.102E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -4.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0365
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5466  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4918
   Biowin6 (MITI Non-Linear Model):   0.4033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0127
 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):  0.000697 Pa (5.23E-006 mm Hg)
  Log Koa (Koawin est  ): 10.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0043 
       Octanol/air (Koa) model:  0.0118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.134 
       Mackay model           :  0.256 
       Octanol/air (Koa) model:  0.486 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.3822 E-12 cm3/molecule-sec
      Half-Life =     0.695 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.165E+004
      Log Koc:  4.620 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.696E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.730  days   
  Kb Half-Life at pH 7:      47.299  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.728 (BCF = 5341)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3856  hours   (160.7 days)
    Half-Life from Model Lake : 4.222E+004  hours   (1759 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       0.221           16.7         1000       
   Water     5.14            900          1000       
   Soil      43.2            1.8e+003     1000       
   Sediment  51.5            8.1e+003     0          
     Persistence Time: 2.35e+003 hr




                    

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