ChemSpider 2D Image | 2-Oxa-1,4-Butanediol Diacetate | C7H12O5

2-Oxa-1,4-Butanediol Diacetate

  • Molecular FormulaC7H12O5
  • Average mass176.167 Da
  • Monoisotopic mass176.068466 Da
  • ChemSpider ID91248

More details:






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

(2-Acetoxyethoxy)methyl acetate [ACD/IUPAC Name]
(2-Acetoxyethoxy)methyl-acetat [German] [ACD/IUPAC Name]
2-((Acetyloxy)methoxy)ethyl acetate
261-686-7 [EINECS]
2-Oxa-1,4-Butanediol Diacetate
2-Oxo-1,4-Butanediol Diacetate
59278-00-1 [RN]
67429-12-3 [RN]
Acétate de (2-acétoxyéthoxy)méthyle [French] [ACD/IUPAC Name]
Ethanol, 2-[(acetyloxy)methoxy]-, 1-acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.1±0.1 g/cm3
Boiling Point: 225.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 90.9±21.8 °C
Index of Refraction: 1.419
Molar Refractivity: 39.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 40.56
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.24
ACD/KOC (pH 7.4): 40.56
Polar Surface Area: 62 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 157.4±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) =  -0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -65.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.661  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.168e+005
       log Kow used: -0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6521e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-009  atm-m3/mole
   Group Method:   2.39E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.312E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.36  (KowWin est)
  Log Kaw used:  -6.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6647
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0816  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0417  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0260
   Biowin6 (MITI Non-Linear Model):   0.9721
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8414
 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):  80.3 Pa (0.602 mm Hg)
  Log Koa (Koawin est  ): 6.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E-008 
       Octanol/air (Koa) model:  4.04E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.35E-006 
       Mackay model           :  2.99E-006 
       Octanol/air (Koa) model:  3.23E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0461 E-12 cm3/molecule-sec
      Half-Life =     0.593 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.112 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.17E-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 :  2.573E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.118  days   
  Kb Half-Life at pH 7:      31.182  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.252E+004  hours   (1355 days)
    Half-Life from Model Lake : 3.548E+005  hours   (1.478E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.427           14.2         1000       
   Water     40.9            360          1000       
   Soil      58.6            720          1000       
   Sediment  0.0752          3.24e+003    0          
     Persistence Time: 497 hr




                    

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