1,2,3-Trioxole C2H2O3 structure

Flashcard maker : Lily Taylor

C2H2O3 structure
Molecular Formula C2H2O3
Average mass 74.035 Da
Density 1.3±0.1 g/cm3
Boiling Point -5.3±23.0 °C at 760 mmHg
Flash Point -62.6±22.5 °C
Molar Refractivity 13.6±0.3 cm3
Polarizability 5.4±0.5 10-24cm3
Surface Tension 48.2±3.0 dyne/cm
Molar Volume 55.1±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.3±0.1 g/cm3
Boiling Point: -5.3±23.0 °C at 760 mmHg
Vapour Pressure: 2168.1±0.0 mmHg at 25°C
Enthalpy of Vaporization: 23.5±3.0 kJ/mol
Flash Point: -62.6±22.5 °C
Index of Refraction: 1.409
Molar Refractivity: 13.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 2.68
ACD/KOC (pH 5.5): 70.49
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.68
ACD/KOC (pH 7.4): 70.49
Polar Surface Area: 28 Å2
Polarizability: 5.4±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 55.1±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) = -0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 86.04 (Adapted Stein & Brown method)
 Melting Pt (deg C): -64.34 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 75.9 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 7.265e+005
 log Kow used: -0.86 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.6138e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.69E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.018E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.86 (KowWin est)
 Log Kaw used: 0.598 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): -1.458
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7123
 Biowin2 (Non-Linear Model) : 0.8762
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0356 (weeks )
 Biowin4 (Primary Survey Model) : 3.7409 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5043
 Biowin6 (MITI Non-Linear Model): 0.6095
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6890
 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): 9.76E+003 Pa (73.2 mm Hg)
 Log Koa (Koawin est ): -1.458
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.07E-010 
 Octanol/air (Koa) model: 8.55E-015 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.11E-008 
 Mackay model : 2.46E-008 
 Octanol/air (Koa) model: 6.84E-013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 56.4000 E-12 cm3/molecule-sec
 Half-Life = 0.190 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.276 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
 Half-Life = 6.549 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 1.78E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 89.71
 Log Koc: 1.953 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.86 (estimated)

 Volatilization from Water:
 Henry LC: 0.0969 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.8832 hours (52.99 min)
 Half-Life from Model Lake : 81.79 hours (3.408 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 97.40 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.29 percent
 Total to Air: 97.10 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 7.28 4.42 1000 
 Water 91.2 360 1000 
 Soil 1.36 720 1000 
 Sediment 0.167 3.24e+003 0 
 Persistence Time: 67.5 hr


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