2,5-Dimethoxybenzoquinone C8H8O4 structure

C8H8O4 structure
Molecular Formula C8H8O4
Average mass 168.147 Da
Density 1.2±0.1 g/cm3
Boiling Point 311.1±42.0 °C at 760 mmHg
Flash Point 139.2±27.9 °C
Molar Refractivity 40.1±0.4 cm3
Polarizability 15.9±0.5 10-24cm3
Surface Tension 39.4±5.0 dyne/cm
Molar Volume 135.6±5.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 311.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 139.2±27.9 °C
Index of Refraction: 1.504
Molar Refractivity: 40.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.28
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.96
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.96
Polar Surface Area: 53 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 39.4±5.0 dyne/cm
Molar Volume: 135.6±5.0 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) = -0.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 285.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 77.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00234 (Modified Grain method)
Subcooled liquid VP: 0.00737 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.794e+004
log Kow used: -0.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Ethers
Quinone/Hydroquinone
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.27E-010 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.887E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.17 (KowWin est)
Log Kaw used: -7.667 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.497
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0136
Biowin2 (Non-Linear Model) : 0.0008
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7653 (weeks )
Biowin4 (Primary Survey Model) : 3.5412 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4635
Biowin6 (MITI Non-Linear Model): 0.3143
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7684
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): 0.983 Pa (0.00737 mm Hg)
Log Koa (Koawin est ): 7.497
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.05E-006 
Octanol/air (Koa) model: 7.71E-006 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00011 
Mackay model : 0.000244 
Octanol/air (Koa) model: 0.000616 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.3369 E-12 cm3/molecule-sec
Half-Life = 0.365 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.375 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.750000 E-17 cm3/molecule-sec
Half-Life = 0.655 Days (at 7E11 mol/cm3)
Half-Life = 15.717 Hrs
Fraction sorbed to airborne particulates (phi): 0.000177 (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]:
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: -0.17 (estimated)
Volatilization from Water:
Henry LC: 5.27E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.441E+006 hours (6.003E+004 days)
Half-Life from Model Lake : 1.572E+007 hours (6.548E+005 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 0.0122 5.62 1000 
Water 38.8 360 1000 
Soil 61.1 720 1000 
Sediment 0.0714 3.24e+003 0 
Persistence Time: 575 hr

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