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Search term: MF = 'C_{11}H_{18}O_{6}'
ChemSpider 2D Image | Bis(2-hydroxypropyl) 2-methylenesuccinate | C11H18O6

Bis(2-hydroxypropyl) 2-methylenesuccinate

  • Molecular FormulaC11H18O6
  • Average mass246.257 Da
  • Monoisotopic mass246.110336 Da
  • ChemSpider ID93628

More details:

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

237-518-3 [EINECS]
258-257-1 [EINECS]
2-Méthylènesuccinate de bis(2-hydroxypropyle) [French] [ACD/IUPAC Name]
52919-42-3 [RN]
Bis(2-hydroxypropyl) 2-methylenesuccinate [ACD/IUPAC Name]
Bis(2-hydroxypropyl)-2-methylensuccinat [German] [ACD/IUPAC Name]
Butanedioic acid, 2-methylene-, 1,4-bis(2-hydroxypropyl) ester
Butanedioic acid, 2-methylene-, bis(2-hydroxypropyl) ester [ACD/Index Name]
Butanedioic acid, methylene-, bis(2-hydroxypropyl) ester
1,4-BIS(2-HYDROXYPROPYL) 2-METHYLIDENEBUTANEDIOATE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 392.7±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 74.3±6.0 kJ/mol
Flash Point: 146.8±18.6 °C
Index of Refraction: 1.481
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.38
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.12
ACD/KOC (pH 5.5): 37.68
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.12
ACD/KOC (pH 7.4): 37.68
Polar Surface Area: 93 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 207.7±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) =  0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-005  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.999e+004
       log Kow used: 0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9258e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.107E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (KowWin est)
  Log Kaw used:  -10.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2961
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2553  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2093  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0494
   Biowin6 (MITI Non-Linear Model):   0.9707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8854
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00173 Pa (1.3E-005 mm Hg)
  Log Koa (Koawin est  ): 10.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00173 
       Octanol/air (Koa) model:  0.00541 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0588 
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.302 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.2737 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.268 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.999E-001  L/mol-sec
  Kb Half-Life at pH 8:      40.128  days   
  Kb Half-Life at pH 7:       1.099  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.425E+008  hours   (2.677E+007 days)
    Half-Life from Model Lake : 7.009E+009  hours   (2.92E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.36e-005       5.14         1000       
   Water     33.9            208          1000       
   Soil      66              416          1000       
   Sediment  0.0594          1.87e+003    0          
     Persistence Time: 389 hr

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