ChemSpider 2D Image | Methandiyldiacetat | C5H8O4

Methandiyldiacetat

  • Molecular FormulaC5H8O4
  • Average mass132.115 Da
  • Monoisotopic mass132.042252 Da
  • ChemSpider ID21168840

More details:

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

628-51-3 [RN]
Diacétate de méthylène [French] [ACD/IUPAC Name]
Methandiyldiacetat
Methanediol, 1,1-diacetate
Methanediol, diacetate [ACD/Index Name]
Methanediyl diacetate
Methylen-diacetat [German] [ACD/IUPAC Name]
Methylene diacetate [ACD/IUPAC Name]
METHYLENE DIACETATE, 99
(acetyloxy)methyl acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-61419 [DBID]
BRN 1758973 [DBID]
CCRIS 4693 [DBID]
NSC 57545 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 164.5±0.0 °C at 760 mmHg
    Vapour Pressure: 2.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.1±3.0 kJ/mol
    Flash Point: 73.9±0.0 °C
    Index of Refraction: 1.402
    Molar Refractivity: 28.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.31
    ACD/LogD (pH 5.5): 0.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 31.06
    ACD/LogD (pH 7.4): 0.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 31.06
    Polar Surface Area: 53 Å2
    Polarizability: 11.4±0.5 10-24cm3
    Surface Tension: 31.9±3.0 dyne/cm
    Molar Volume: 118.0±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) =  -0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  121.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -107.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  14.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.069e+005
       log Kow used: -0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1984e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-007  atm-m3/mole
   Group Method:   1.12E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.391E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.09  (KowWin est)
  Log Kaw used:  -4.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0330
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1876  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1150  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0568
   Biowin6 (MITI Non-Linear Model):   0.9832
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0466
 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):  1.83E+003 Pa (13.7 mm Hg)
  Log Koa (Koawin est  ): 4.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-009 
       Octanol/air (Koa) model:  1.17E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.93E-008 
       Mackay model           :  1.31E-007 
       Octanol/air (Koa) model:  9.36E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4754 E-12 cm3/molecule-sec
      Half-Life =     4.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.852 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.54E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.583
      Log Koc:  0.200 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.345E+001  L/mol-sec
  Kb Half-Life at pH 8:       8.210  hours  
  Kb Half-Life at pH 7:       3.421  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      61.26  hours   (2.552 days)
    Half-Life from Model Lake :      764.7  hours   (31.86 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.71            104          1000       
   Water     45.8            360          1000       
   Soil      47.4            720          1000       
   Sediment  0.0844          3.24e+003    0          
     Persistence Time: 343 hr

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