ChemSpider 2D Image | AS8925000 | C11H16O4


  • Molecular FormulaC11H16O4
  • Average mass212.242 Da
  • Monoisotopic mass212.104858 Da
  • ChemSpider ID15817

More details:

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

2,2-Dimethyl-1,3-propandiyl-bisacrylat [German] [ACD/IUPAC Name]
2,2-dimethyl-1,3-propanediol diacrylate
2,2-Dimethyl-1,3-propanediyl bisacrylate [ACD/IUPAC Name]
2,2-dimethyl-1,3-propanediyl diacrylate
2,2-Dimethylpropane-1,3-diol diacrylate
2,2-Dimethylpropane-1,3-diyl bisacrylate
2,2-dimethylpropane-1,3-diyl bisprop-2-enoate
2,2-Dimethylpropane-1,3-diyl diacrylate
2,2-Dimethylpropanediol Diacrylate
2,2-Dimethyltrimethylene acrylate

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

HSDB 5456 [DBID]
NSC 97407 [DBID]
NSC97407 [DBID]
SR 247 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 267.9±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.6±3.0 kJ/mol
    Flash Point: 123.6±18.2 °C
    Index of Refraction: 1.452
    Molar Refractivity: 56.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.86
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 32.88
    ACD/KOC (pH 5.5): 424.07
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 32.88
    ACD/KOC (pH 7.4): 424.07
    Polar Surface Area: 53 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 31.8±3.0 dyne/cm
    Molar Volume: 207.3±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) =  2.48
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  223.36  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -44.56  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.11  (Mean VP of Antoine & Grain methods)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  290.3
           log Kow used: 2.48 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  558.04 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.61E-007  atm-m3/mole
       Group Method:   3.15E-008  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.058E-004 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.48  (KowWin est)
      Log Kaw used:  -4.831  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.311
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8109
       Biowin2 (Non-Linear Model)     :   0.9984
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7984  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8460  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.9726
       Biowin6 (MITI Non-Linear Model):   0.9404
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2973
     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):  13.7 Pa (0.103 mm Hg)
      Log Koa (Koawin est  ): 7.311
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.18E-007 
           Octanol/air (Koa) model:  5.02E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  7.89E-006 
           Mackay model           :  1.75E-005 
           Octanol/air (Koa) model:  0.000402 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  22.4208 E-12 cm3/molecule-sec
          Half-Life =     0.477 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.725 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): 1.27E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  47.79
          Log Koc:  1.679 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.614E-002  L/mol-sec
      Kb Half-Life at pH 8:       1.361  years  
      Kb Half-Life at pH 7:      13.607  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.207 (BCF = 16.1)
           log Kow used: 2.48 (estimated)
     Volatilization from Water:
        Henry LC:  3.15E-008 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 2.708E+004  hours   (1128 days)
        Half-Life from Model Lake : 2.955E+005  hours   (1.231E+004 days)
     Removal In Wastewater Treatment:
        Total removal:               3.04  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.94  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       0.35            9.99         1000       
       Water     22              360          1000       
       Soil      77.5            720          1000       
       Sediment  0.149           3.24e+003    0          
         Persistence Time: 600 hr

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