ChemSpider 2D Image | MFCD00057784 | C24H30O4

MFCD00057784

  • Molecular FormulaC24H30O4
  • Average mass382.493 Da
  • Monoisotopic mass382.214417 Da
  • ChemSpider ID96605

More details:

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

225-400-4 [EINECS]
3,4-Hexandiyldi-4,1-phenylen-dipropanoat [German] [ACD/IUPAC Name]
3,4-Hexanediyldi-4,1-phenylene dipropanoate [ACD/IUPAC Name]
4825-53-0 [RN]
Dipropanoate de 3,4-hexanediyldi-4,1-phénylène [French] [ACD/IUPAC Name]
Hexane-3,4-diyldi-4,1-phenylene dipropanoate
Hexestrol 4,4'-Dipropionate
Hexestrol dipropionate
MFCD00057784
Phenol, 4,4'-(1,2-diethyl-1,2-ethanediyl)bis-, dipropanoate [ACD/Index Name]
More...

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

87WC4ICV8O [DBID]
H8387_SIGMA [DBID]
MLS000028406 [DBID]
SMR000058378 [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: 469.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 225.8±25.2 °C
Index of Refraction: 1.530
Molar Refractivity: 110.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.19
ACD/LogD (pH 5.5): 5.73
ACD/BCF (pH 5.5): 13249.56
ACD/KOC (pH 5.5): 31064.19
ACD/LogD (pH 7.4): 5.73
ACD/BCF (pH 7.4): 13249.56
ACD/KOC (pH 7.4): 31064.19
Polar Surface Area: 53 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 358.7±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) =  6.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-007  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  0.006991
       log Kow used: 6.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0044302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.814E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  -4.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0231
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4846  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6167  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5072
   Biowin6 (MITI Non-Linear Model):   0.4151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0393
 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):  0.000188 Pa (1.41E-006 mm Hg)
  Log Koa (Koawin est  ): 11.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.0638 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.366 
       Mackay model           :  0.561 
       Octanol/air (Koa) model:  0.836 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2115 E-12 cm3/molecule-sec
      Half-Life =     0.660 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.917 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.463 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.555E+005
      Log Koc:  5.192 

 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 = 4.484 (BCF = 3.048e+004)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2269  hours   (94.56 days)
    Half-Life from Model Lake : 2.492E+004  hours   (1038 days)

 Removal In Wastewater Treatment:
    Total removal:              93.68  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.154           15.8         1000       
   Water     2.25            900          1000       
   Soil      32.7            1.8e+003     1000       
   Sediment  64.9            8.1e+003     0          
     Persistence Time: 3.15e+003 hr

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