ChemSpider 2D Image | Neopentyl methacrylate | C9H16O2

Neopentyl methacrylate

  • Molecular FormulaC9H16O2
  • Average mass156.222 Da
  • Monoisotopic mass156.115036 Da
  • ChemSpider ID125947

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

Neopentyl methacrylate
2,2-Dimethylpropyl methacrylate [ACD/IUPAC Name]
2,2-Dimethylpropylmethacrylat [German] [ACD/IUPAC Name]
2397-76-4 [RN]
2-Propenoic acid, 2-methyl-, 2,2-dimethylpropyl ester [ACD/Index Name]
Méthacrylate de 2,2-diméthylpropyle [French] [ACD/IUPAC Name]
2,2-DIMETHYLPROPYL 2-METHYLPROP-2-ENOATE
2-Propenoic acid,2-methyl-, 2,2-dimethylpropyl ester
MFCD00080405
NEO PENTYL METHACRYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 7041 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 179.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.6±3.0 kJ/mol
Flash Point: 53.9±7.0 °C
Index of Refraction: 1.427
Molar Refractivity: 45.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 124.91
ACD/KOC (pH 5.5): 1102.41
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 124.91
ACD/KOC (pH 7.4): 1102.41
Polar Surface Area: 26 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 25.7±3.0 dyne/cm
Molar Volume: 175.5±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  162.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  151.6
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  596.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-004  atm-m3/mole
   Group Method:   1.34E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.010E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -1.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6634
   Biowin2 (Non-Linear Model)     :   0.9588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7820  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6979  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7222
   Biowin6 (MITI Non-Linear Model):   0.8061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2344
 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):  269 Pa (2.02 mm Hg)
  Log Koa (Koawin est  ): 4.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-008 
       Octanol/air (Koa) model:  1.8E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.02E-007 
       Mackay model           :  8.91E-007 
       Octanol/air (Koa) model:  1.44E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4660 E-12 cm3/molecule-sec
      Half-Life =     0.523 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.271 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): 6.47E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.09
      Log Koc:  1.881 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.063E-003  L/mol-sec
  Kb Half-Life at pH 8:      20.663  years  
  Kb Half-Life at pH 7:     206.629  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.709 (BCF = 51.15)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.00134 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.822  hours
    Half-Life from Model Lake :      124.7  hours   (5.195 days)

 Removal In Wastewater Treatment:
    Total removal:              39.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     5.57  percent
    Total to Air:               33.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.93            8.26         1000       
   Water     21.3            360          1000       
   Soil      76.3            720          1000       
   Sediment  0.455           3.24e+003    0          
     Persistence Time: 315 hr

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