Rhein C15H8O6 structure

C15H8O6 structure
Molecular Formula C15H8O6
Average mass 284.220 Da
Density 1.7±0.1 g/cm3
Boiling Point 597.8±50.0 °C at 760 mmHg
Flash Point 329.4±26.6 °C
Molar Refractivity 69.4±0.3 cm3
Polarizability 27.5±0.5 10-24cm3
Surface Tension 94.9±3.0 dyne/cm
Molar Volume 168.5±3.0 cm3

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

Density: 1.7±0.1 g/cm3
Boiling Point: 597.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 329.4±26.6 °C
Index of Refraction: 1.761
Molar Refractivity: 69.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 1.27
ACD/KOC (pH 5.5): 8.18
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 94.9±3.0 dyne/cm
Molar Volume: 168.5±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) = 3.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 515.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 219.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.66E-012 (Modified Grain method)
Subcooled liquid VP: 2.01E-010 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): 2.448
log Kow used: 3.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21.915 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Phenols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.10E-015 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.536E-013 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.82 (KowWin est)
Log Kaw used: -13.347 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.167
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0344
Biowin2 (Non-Linear Model) : 0.9094
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7267 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4804 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6486
Biowin6 (MITI Non-Linear Model): 0.5024
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0022
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): 2.68E-008 Pa (2.01E-010 mm Hg)
Log Koa (Koawin est ): 17.167
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 112 
Octanol/air (Koa) model: 3.61E+004 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1 
Mackay model : 1 
Octanol/air (Koa) model: 1 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.0991 E-12 cm3/molecule-sec
Half-Life = 0.626 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.506 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 44.47
Log Koc: 1.648 
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: 3.82 (estimated)
Volatilization from Water:
Henry LC: 1.1E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.973E+011 hours (3.739E+010 days)
Half-Life from Model Lake : 9.789E+012 hours (4.079E+011 days)
Removal In Wastewater Treatment:
Total removal: 22.57 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 22.31 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 5.14e-005 15 1000 
Water 11.2 900 1000 
Soil 87.1 1.8e+003 1000 
Sediment 1.73 8.1e+003 0 
Persistence Time: 1.87e+003 hr

Click to predict properties on the Chemicalize site

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