ChemSpider 2D Image | 2-Methyl-1-propene-3,3-diyl diacetate | C8H12O4

2-Methyl-1-propene-3,3-diyl diacetate

  • Molecular FormulaC8H12O4
  • Average mass172.178 Da
  • Monoisotopic mass172.073563 Da
  • ChemSpider ID23638

More details:






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

METHACROLEIN DIACETATE
2-Methyl-1-propen-3,3-diyl-diacetat [German] [ACD/IUPAC Name]
2-Methyl-1-propene-3,3-diyl diacetate [ACD/IUPAC Name]
2-Propene-1,1-diol, 2-methyl-, diacetate [ACD/Index Name]
Diacétate de 2-méthyl-1-propène-3,3-diyle [French] [ACD/IUPAC Name]
(1-acetoxy-2-methyl-prop-2-enyl) acetate
(1-acetyloxy-2-methylprop-2-enyl) acetate
(1-acetyloxy-2-methyl-prop-2-enyl) ethanoate
1-(Acetyloxy)-2-methyl-2-propenyl acetate
10411-52-6 [RN]
More...

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

156795_ALDRICH [DBID]
BRN 1775081 [DBID]
HSDB 6443 [DBID]
NSC 46577 [DBID]
NSC46577 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 191.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.7±3.0 kJ/mol
Flash Point: 83.3±0.0 °C
Index of Refraction: 1.431
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.27
ACD/KOC (pH 5.5): 98.33
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.27
ACD/KOC (pH 7.4): 98.33
Polar Surface Area: 53 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 162.8±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  167.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -92.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.564  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  191 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5312
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19993 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.59E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.405E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -4.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0139
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0991  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0572  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8503
   Biowin6 (MITI Non-Linear Model):   0.9215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6282
 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):  68.5 Pa (0.514 mm Hg)
  Log Koa (Koawin est  ): 5.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.38E-008 
       Octanol/air (Koa) model:  1.19E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.58E-006 
       Mackay model           :  3.5E-006 
       Octanol/air (Koa) model:  9.49E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.5867 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.268 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 2.54E-006 (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 :  2.158E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.717  days   
  Kb Half-Life at pH 7:      37.167  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.250 (BCF = 1.777)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  8.59E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      895.7  hours   (37.32 days)
    Half-Life from Model Lake :       9881  hours   (411.7 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.497           3.79         1000       
   Water     41.7            360          1000       
   Soil      57.7            720          1000       
   Sediment  0.0886          3.24e+003    0          
     Persistence Time: 365 hr




                    

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