ChemSpider 2D Image | 3-Methyl-1,5-pentanediol diacrylate | C12H18O4

3-Methyl-1,5-pentanediol diacrylate

  • Molecular FormulaC12H18O4
  • Average mass226.269 Da
  • Monoisotopic mass226.120514 Da
  • ChemSpider ID4957117

More details:

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

264-727-7 [EINECS]
2-Propenoic acid, 3-methyl-1,5-pentanediyl ester [ACD/Index Name]
3-Methyl-1,5-pentandiyl-bisacrylat [German] [ACD/IUPAC Name]
3-Methyl-1,5-pentanediol diacrylate
3-Methyl-1,5-pentanediyl bisacrylate [ACD/IUPAC Name]
3-methyl-1,5-pentanediyl diacrylate
3-Methylpentane-1,5-diyl bisacrylate
64194-22-5 [RN]
Bisacrylate de 3-méthyl-1,5-pentanediyle [French] [ACD/IUPAC Name]
3-Methyl-1,5-Pentanediyldiacrylate
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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: 296.6±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.6±3.0 kJ/mol
    Flash Point: 138.9±21.0 °C
    Index of Refraction: 1.453
    Molar Refractivity: 60.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 58.15
    ACD/KOC (pH 5.5): 637.78
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 58.15
    ACD/KOC (pH 7.4): 637.78
    Polar Surface Area: 53 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 32.3±3.0 dyne/cm
    Molar Volume: 224.1±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0291  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  86.5
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-007  atm-m3/mole
   Group Method:   4.45E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.002E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -4.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9882
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9796  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9792  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9110
   Biowin6 (MITI Non-Linear Model):   0.9367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5972
 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):  3.79 Pa (0.0284 mm Hg)
  Log Koa (Koawin est  ): 7.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92E-007 
       Octanol/air (Koa) model:  1.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.86E-005 
       Mackay model           :  6.34E-005 
       Octanol/air (Koa) model:  0.00102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0146 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.582 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 4.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  110.8
      Log Koc:  2.044 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.141E-002  L/mol-sec
  Kb Half-Life at pH 8:     193.710  days   
  Kb Half-Life at pH 7:       5.303  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.614 (BCF = 41.11)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.979E+004  hours   (824.7 days)
    Half-Life from Model Lake :  2.16E+005  hours   (9002 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.38            8.21         1000       
   Water     21.1            360          1000       
   Soil      78.2            720          1000       
   Sediment  0.359           3.24e+003    0          
     Persistence Time: 578 hr

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