ChemSpider 2D Image | Neopentyl glycol dimethacrylate | C13H20O4

Neopentyl glycol dimethacrylate

  • Molecular FormulaC13H20O4
  • Average mass240.296 Da
  • Monoisotopic mass240.136154 Da
  • ChemSpider ID15319

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

Neopentyl glycol dimethacrylate
104182-97-0 [RN]
1985-51-9 [RN]
2,2-Dimethyl-1,3-propandiyl-bis(2-methylacrylat) [German] [ACD/IUPAC Name]
2,2-Dimethyl-1,3-propanediyl bis(2-methylacrylate) [ACD/IUPAC Name]
2,2-dimethyl-3-[(2-methylprop-2-enoyl)oxy]propyl 2-methylprop-2-enoate
2,2-Dimethylpropane-1,3-diyl bis(2-methylacrylate)
217-856-8 [EINECS]
2-Propenoic acid, 2-methyl-, 2,2-dimethyl-1,3-propanediyl ester [ACD/Index Name]
4NGO96034H
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 7048 [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: 302.4±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.3±3.0 kJ/mol
    Flash Point: 139.9±18.8 °C
    Index of Refraction: 1.454
    Molar Refractivity: 64.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 2.99
    ACD/BCF (pH 5.5): 110.93
    ACD/KOC (pH 5.5): 1012.65
    ACD/LogD (pH 7.4): 2.99
    ACD/BCF (pH 7.4): 110.93
    ACD/KOC (pH 7.4): 1012.65
    Polar Surface Area: 53 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 30.6±3.0 dyne/cm
    Molar Volume: 239.9±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) =  3.57
    Log Kow (Exper. database match) =  2.79
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0276  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  87 @ 0.6 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  110.8
       log Kow used: 2.79 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.85E-007  atm-m3/mole
   Group Method:   1.25E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.876E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (exp database)
  Log Kaw used:  -4.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7976
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7364  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8055  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8776
   Biowin6 (MITI Non-Linear Model):   0.8733
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2852
 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):  3.59 Pa (0.0269 mm Hg)
  Log Koa (Koawin est  ): 7.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E-007 
       Octanol/air (Koa) model:  4.19E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.02E-005 
       Mackay model           :  6.69E-005 
       Octanol/air (Koa) model:  0.000335 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2628 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.188 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 4.86E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119
      Log Koc:  2.076 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.126E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.331  years  
  Kb Half-Life at pH 7:     103.315  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.448 (BCF = 28.07)
       log Kow used: 2.79 (expkow database)

 Volatilization from Water:
    Henry LC:  1.25E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      727.7  hours   (30.32 days)
    Half-Life from Model Lake :       8068  hours   (336.2 days)

 Removal In Wastewater Treatment:
    Total removal:               4.32  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.194           4.17         1000       
   Water     20.7            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.3             8.1e+003     0          
     Persistence Time: 989 hr

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