2,2′-[Dioxybis(carbonyloxy)]dipropane C8H14O6 structure

C8H14O6 structure
Molecular Formula C8H14O6
Average mass 206.193 Da
Density 1.1±0.1 g/cm3
Boiling Point 208.0±23.0 °C at 760 mmHg
Flash Point 79.1±22.7 °C
Molar Refractivity 46.1±0.3 cm3
Polarizability 18.3±0.5 10-24cm3
Surface Tension 33.0±3.0 dyne/cm
Molar Volume 181.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Stability:

      Shock-sensitive. Highly reactive. Heat sensitive. May explode or ignite incontact with organic material. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      This material presents a variety of hazards, arising both from itstoxicity and from the risk of fire or explosion. Work using it isnormally permissible only in specially designated areas, and must not
      be startedwithout a proper risk assessment being made, and appropriate permissions being obtained. Oxford University Chemical Safety Data (No longer updated) More details

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

Density: 1.1±0.1 g/cm3
Boiling Point: 208.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 79.1±22.7 °C
Index of Refraction: 1.423
Molar Refractivity: 46.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.37
ACD/KOC (pH 5.5): 391.16
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.37
ACD/KOC (pH 7.4): 391.16
Polar Surface Area: 71 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 181.0±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) = 2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 282.97 (Adapted Stein & Brown method)
 Melting Pt (deg C): -4.91 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0048 (Modified Grain method)
 MP (exp database): 10 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 706.4
 log Kow used: 2.06 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9065.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.51E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.844E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.06 (KowWin est)
 Log Kaw used: -0.843 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.903
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6494
 Biowin2 (Non-Linear Model) : 0.5202
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7435 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5502 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0010
 Biowin6 (MITI Non-Linear Model): 0.0280
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1861
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.64 Pa (0.0048 mm Hg)
 Log Koa (Koawin est ): 2.903
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.69E-006 
 Octanol/air (Koa) model: 1.96E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000169 
 Mackay model : 0.000375 
 Octanol/air (Koa) model: 1.57E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.8771 E-12 cm3/molecule-sec
 Half-Life = 1.555 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.664 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000272 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 43.02
 Log Koc: 1.634 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.887 (BCF = 7.709)
 log Kow used: 2.06 (estimated)

 Volatilization from Water:
 Henry LC: 0.00351 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.705 hours
 Half-Life from Model Lake : 139 hours (5.792 days)

 Removal In Wastewater Treatment:
 Total removal: 58.80 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 1.23 percent
 Total to Air: 57.52 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 20.4 37.3 1000 
 Water 57.2 900 1000 
 Soil 22.2 1.8e+003 1000 
 Sediment 0.237 8.1e+003 0 
 Persistence Time: 145 hr


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