Menadiol C11H10O2 structure

C11H10O2 structure
Molecular Formula C11H10O2
Average mass 174.196 Da
Density 1.3±0.1 g/cm3
Boiling Point 391.6±22.0 °C at 760 mmHg
Flash Point 199.5±16.9 °C
Molar Refractivity 52.7±0.3 cm3
Polarizability 20.9±0.5 10-24cm3
Surface Tension 59.0±3.0 dyne/cm
Molar Volume 136.7±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 391.6±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 199.5±16.9 °C
Index of Refraction: 1.698
Molar Refractivity: 52.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.24
ACD/KOC (pH 5.5): 370.61
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.21
ACD/KOC (pH 7.4): 370.20
Polar Surface Area: 40 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 136.7±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) = 2.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 338.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 121.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.35E-007 (Modified Grain method)
MP (exp database): 169 deg C
Subcooled liquid VP: 2.25E-005 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): 989.3
log Kow used: 2.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2591.9 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Phenols
Quinone/Hydroquinone
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.28E-012 atm-m3/mole
Group Method: 6.00E-012 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.703E-010 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.76 (KowWin est)
Log Kaw used: -9.590 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.350
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9509
Biowin2 (Non-Linear Model) : 0.9493
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8521 (weeks )
Biowin4 (Primary Survey Model) : 3.6073 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4049
Biowin6 (MITI Non-Linear Model): 0.3501
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1486
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): 0.003 Pa (2.25E-005 mm Hg)
Log Koa (Koawin est ): 12.350
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.001 
Octanol/air (Koa) model: 0.55 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0349 
Mackay model : 0.0741 
Octanol/air (Koa) model: 0.978 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.4160 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.640 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.0545 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 8304
Log Koc: 3.919 
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 = 1.422 (BCF = 26.43)
log Kow used: 2.76 (estimated)
Volatilization from Water:
Henry LC: 6E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.288E+008 hours (5.366E+006 days)
Half-Life from Model Lake : 1.405E+009 hours (5.854E+007 days)
Removal In Wastewater Treatment:
Total removal: 4.10 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.99 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 0.000121 1.28 1000 
Water 17.5 360 1000 
Soil 82.3 720 1000 
Sediment 0.19 3.24e+003 0 
Persistence Time: 766 hr

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