ChemSpider 2D Image | Methestrol dipropionate | C26H34O4

Methestrol dipropionate

  • Molecular FormulaC26H34O4
  • Average mass410.546 Da
  • Monoisotopic mass410.245697 Da
  • ChemSpider ID6507

More details:

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

3,4-Hexandiylbis-2-methyl-4,1-phenylen-dipropanoat [German] [ACD/IUPAC Name]
3,4-Hexanediylbis-2-methyl-4,1-phenylene dipropanoate [ACD/IUPAC Name]
4,4'-(1,2-Diethyl-1,2-ethanediyl)bis[2-methylphenol] Dipropanoate
84-13-9 [RN]
Dipropanoate de 3,4-hexanediylbis-2-méthyl-4,1-phénylène [French] [ACD/IUPAC Name]
Methestrol dipropionate [Wiki]
Phenol, 4,4'-(1,2-diethyl-1,2-ethanediyl)bis[2-methyl-, dipropanoate [ACD/Index Name]
PROMETHESTROL DIPROPIONATE
UNII:X84U53950P
X84U53950P
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 486.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 232.3±27.1 °C
Index of Refraction: 1.528
Molar Refractivity: 120.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.11
ACD/LogD (pH 5.5): 6.66
ACD/BCF (pH 5.5): 67425.18
ACD/KOC (pH 5.5): 99552.38
ACD/LogD (pH 7.4): 6.66
ACD/BCF (pH 7.4): 67425.18
ACD/KOC (pH 7.4): 99552.38
Polar Surface Area: 53 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 391.3±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) =  7.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-008  (Modified Grain method)
    Subcooled liquid VP: 3.76E-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):  0.0005448
       log Kow used: 7.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0004231 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.15E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.300E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.83  (KowWin est)
  Log Kaw used:  -4.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1191
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2729  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4392  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4902
   Biowin6 (MITI Non-Linear Model):   0.3146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5134
 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):  5.01E-005 Pa (3.76E-007 mm Hg)
  Log Koa (Koawin est  ): 12.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0598 
       Octanol/air (Koa) model:  0.661 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.684 
       Mackay model           :  0.827 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4286 E-12 cm3/molecule-sec
      Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.755 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.251E+005
      Log Koc:  5.628 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.432E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.603  days   
  Kb Half-Life at pH 7:      56.034  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.677 (BCF = 4753)
       log Kow used: 7.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.15E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1931  hours   (80.46 days)
    Half-Life from Model Lake : 2.124E+004  hours   (884.8 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0945          9.36         1000       
   Water     1.85            900          1000       
   Soil      31.3            1.8e+003     1000       
   Sediment  66.8            8.1e+003     0          
     Persistence Time: 3.3e+003 hr

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