ChemSpider 2D Image | Simfibrate | C23H26Cl2O6

Simfibrate

  • Molecular FormulaC23H26Cl2O6
  • Average mass469.355 Da
  • Monoisotopic mass468.110657 Da
  • ChemSpider ID5028

More details:

Featured data source
The Merck Index Online

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

1,3-Propandiyl-bis[2-(4-chlorphenoxy)-2-methylpropanoat] [German] [ACD/IUPAC Name]
1,3-Propanediol Bis[2-(4-chlorophenoxy)-2-methylpropionate]
1,3-Propanediol Bis[a-(p-chlorophenoxy)isobutyrate]
1,3-Propanediyl bis[2-(4-chlorophenoxy)-2-methylpropanoate] [ACD/IUPAC Name]
14929-11-4 [RN]
238-998-7 [EINECS]
Bis[2-(4-chlorophénoxy)-2-méthylpropanoate] de 1,3-propanediyle [French] [ACD/IUPAC Name]
Diclofibrate
L2R75RQX26
Propane-1,3-diyl bis[2-(4-chlorophenoxy)-2-methylpropanoate]
More...

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

2732 [DBID]
BRN 1897652 [DBID]
CLY 503 [DBID]
CLY-503 [DBID]
D01212 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 553.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 178.3±26.3 °C
Index of Refraction: 1.541
Molar Refractivity: 118.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 5.72
ACD/BCF (pH 5.5): 13204.76
ACD/KOC (pH 5.5): 30988.97
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 13204.76
ACD/KOC (pH 7.4): 30988.97
Polar Surface Area: 71 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 377.9±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) =  6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.76E-008  (Modified Grain method)
    MP  (exp database):  52 deg C
    BP  (exp database):  225 @ 0.15 mm Hg deg C
    Subcooled liquid VP: 1.38E-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):  0.003771
       log Kow used: 6.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0039354 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.271E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.41  (KowWin est)
  Log Kaw used:  -7.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4036
   Biowin2 (Non-Linear Model)     :   0.8208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4887  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1452  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7569
   Biowin6 (MITI Non-Linear Model):   0.3101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9409
 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):  1.84E-005 Pa (1.38E-007 mm Hg)
  Log Koa (Koawin est  ): 13.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  13.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.855 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.5504 E-12 cm3/molecule-sec
      Half-Life =     0.547 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.892 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.663E+004
      Log Koc:  4.425 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.916E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.215  years  
  Kb Half-Life at pH 7:      22.149  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.236 (BCF = 1.72e+004)
       log Kow used: 6.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.075E+006  hours   (4.479E+004 days)
    Half-Life from Model Lake : 1.173E+007  hours   (4.886E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.30  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.52  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       0.00148         13.1         1000       
   Water     0.86            4.32e+003    1000       
   Soil      55.8            8.64e+003    1000       
   Sediment  43.4            3.89e+004    0          
     Persistence Time: 1.39e+004 hr

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