1,2,4,5-Tetroxane C2H4O4 structure

C2H4O4 structure
Molecular Formula C2H4O4
Average mass 92.051 Da
Density 1.3±0.1 g/cm3
Boiling Point 29.7±20.0 °C at 760 mmHg
Flash Point -36.6±21.7 °C
Molar Refractivity 15.6±0.3 cm3
Polarizability 6.2±0.5 10-24cm3
Surface Tension 40.8±3.0 dyne/cm
Molar Volume 70.6±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 29.7±20.0 °C at 760 mmHg
Vapour Pressure: 643.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 26.4±3.0 kJ/mol
Flash Point: -36.6±21.7 °C
Index of Refraction: 1.361
Molar Refractivity: 15.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.01
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.77
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.77
Polar Surface Area: 37 Å2
Polarizability: 6.2±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 70.6±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) = 0.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 115.56 (Adapted Stein & Brown method)
Melting Pt (deg C): -44.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 22.7 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.203e+005
log Kow used: 0.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 35611 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Peroxy Acids
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.15E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.285E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.01 (KowWin est)
Log Kaw used: -3.056 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.066
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7037
Biowin2 (Non-Linear Model) : 0.8457
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9957 (weeks )
Biowin4 (Primary Survey Model) : 3.7149 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4777
Biowin6 (MITI Non-Linear Model): 0.5845
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5961
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): 2.84E+003 Pa (21.3 mm Hg)
Log Koa (Koawin est ): 3.066
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.06E-009 
Octanol/air (Koa) model: 2.86E-010 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.82E-008 
Mackay model : 8.45E-008 
Octanol/air (Koa) model: 2.29E-008 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.8680 E-12 cm3/molecule-sec
Half-Life = 5.726 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 68.711 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 6.13E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 165.5
Log Koc: 2.219 
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: 0.01 (estimated)
Volatilization from Water:
Henry LC: 2.15E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 27.11 hours (1.129 days)
Half-Life from Model Lake : 376.1 hours (15.67 days)
Removal In Wastewater Treatment:
Total removal: 3.01 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.74 percent
Total to Air: 1.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 8.34 137 1000 
Water 45.4 360 1000 
Soil 46.2 720 1000 
Sediment 0.0839 3.24e+003 0 
Persistence Time: 330 hr

Click to predict properties on the Chemicalize site

Get access to
knowledge base

MOney Back
Guarantee
No Hidden
Charges
Unlimited
Knowledge base
Become a Member