Chrysophanic acid C15H10O4 structure

C15H10O4 structure
Molecular Formula C15H10O4
Average mass 254.238 Da
Density 1.5±0.1 g/cm3
Boiling Point 489.5±45.0 °C at 760 mmHg
Flash Point 263.9±25.2 °C
Molar Refractivity 67.3±0.3 cm3
Polarizability 26.7±0.5 10-24cm3
Surface Tension 73.1±3.0 dyne/cm
Molar Volume 172.2±3.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 489.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 263.9±25.2 °C
Index of Refraction: 1.710
Molar Refractivity: 67.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 603.79
ACD/KOC (pH 5.5): 3274.65
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 23.10
ACD/KOC (pH 7.4): 125.30
Polar Surface Area: 75 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 73.1±3.0 dyne/cm
Molar Volume: 172.2±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) = 4.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 444.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 186.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.69E-010 (Modified Grain method)
MP (exp database): 196 deg C
Subcooled liquid VP: 2.32E-008 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): 0.977
log Kow used: 4.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 80.767 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.02E-011 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.263E-010 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.49 (KowWin est)
Log Kaw used: -8.609 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.099
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9265
Biowin2 (Non-Linear Model) : 0.7082
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6303 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4473 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4022
Biowin6 (MITI Non-Linear Model): 0.2206
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6352
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): 3.09E-006 Pa (2.32E-008 mm Hg)
Log Koa (Koawin est ): 13.099
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.97 
Octanol/air (Koa) model: 3.08 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.972 
Mackay model : 0.987 
Octanol/air (Koa) model: 0.996 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.6519 E-12 cm3/molecule-sec
Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.751 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 822.3
Log Koc: 2.915 
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 = 1.914 (BCF = 81.97)
log Kow used: 4.49 (estimated)
Volatilization from Water:
Henry LC: 6.02E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.551E+007 hours (6.461E+005 days)
Half-Life from Model Lake : 1.692E+008 hours (7.049E+006 days)
Removal In Wastewater Treatment:
Total removal: 55.50 percent
Total biodegradation: 0.52 percent
Total sludge adsorption: 54.98 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 0.022 5.5 1000 
Water 10.6 900 1000 
Soil 81.6 1.8e+003 1000 
Sediment 7.77 8.1e+003 0 
Persistence Time: 1.85e+003 hr

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