Diethoxymethyl acetate C7H14O4 structure

C7H14O4 structure
Molecular Formula C7H14O4
Average mass 162.184 Da
Density 1.0±0.1 g/cm3
Boiling Point 185.7±30.0 °C at 760 mmHg
Flash Point 27.8±0.0 °C
Molar Refractivity 39.7±0.3 cm3
Polarizability 15.7±0.5 10-24cm3
Surface Tension 28.8±3.0 dyne/cm
Molar Volume 160.7±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      972 (estimated with error: 89) NIST Spectra mainlib_151791
    • Retention Index (Normal Alkane):

      992 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 14036067; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 185.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.2±3.0 kJ/mol
Flash Point: 27.8±0.0 °C
Index of Refraction: 1.409
Molar Refractivity: 39.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.38
ACD/KOC (pH 5.5): 83.23
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.38
ACD/KOC (pH 7.4): 83.23
Polar Surface Area: 45 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 160.7±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) = 0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 180.03 (Adapted Stein & Brown method)
 Melting Pt (deg C): -20.63 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.964 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.055e+004
 log Kow used: 0.25 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.8717e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.12E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.073E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.25 (KowWin est)
 Log Kaw used: -5.062 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.312
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1498
 Biowin2 (Non-Linear Model) : 0.1117
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9636 (weeks )
 Biowin4 (Primary Survey Model) : 3.8232 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6257
 Biowin6 (MITI Non-Linear Model): 0.7095
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1408
 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): 117 Pa (0.876 mm Hg)
 Log Koa (Koawin est ): 5.312
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.57E-008 
 Octanol/air (Koa) model: 5.04E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.28E-007 
 Mackay model : 2.05E-006 
 Octanol/air (Koa) model: 4.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 23.7496 E-12 cm3/molecule-sec
 Half-Life = 0.450 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.404 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.49E-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 : 1.079E+000 L/mol-sec
 Kb Half-Life at pH 8: 7.433 days 
 Kb Half-Life at pH 7: 74.333 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.25 (estimated)

 Volatilization from Water:
 Henry LC: 2.12E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3518 hours (146.6 days)
 Half-Life from Model Lake : 3.849E+004 hours (1604 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.1 10.8 1000 
 Water 45.2 360 1000 
 Soil 53.6 720 1000 
 Sediment 0.0841 3.24e+003 0 
 Persistence Time: 377 hr




 

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