Pamoic acid C23H16O6 structure

C23H16O6 structure
Molecular Formula C23H16O6
Average mass 388.370 Da
Density 1.5±0.1 g/cm3
Boiling Point 642.7±55.0 °C at 760 mmHg
Flash Point 356.5±28.0 °C
Molar Refractivity 108.9±0.3 cm3
Polarizability 43.2±0.5 10-24cm3
Surface Tension 82.4±3.0 dyne/cm
Molar Volume 259.0±3.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 642.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.7±3.0 kJ/mol
Flash Point: 356.5±28.0 °C
Index of Refraction: 1.782
Molar Refractivity: 108.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.35
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 1.86
ACD/KOC (pH 5.5): 3.61
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 1.81
ACD/KOC (pH 7.4): 3.52
Polar Surface Area: 115 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 82.4±3.0 dyne/cm
Molar Volume: 259.0±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) = 6.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 658.59 (Adapted Stein & Brown method)
 Melting Pt (deg C): 286.68 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.39E-018 (Modified Grain method)
 MP (exp database): 315 deg C
 Subcooled liquid VP: 9.82E-015 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): 0.001446
 log Kow used: 6.87 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.09e+005 mg/L ( deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0010963 mg/L
 Wat Sol (Exper. database match) = 109000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Phenols-acid
 Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.18E-017 atm-m3/mole
 Group Method: 4.99E-025 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.905E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.87 (KowWin est)
 Log Kaw used: -14.886 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 21.756
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.2027
 Biowin2 (Non-Linear Model) : 0.9913
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5546 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3137 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4656
 Biowin6 (MITI Non-Linear Model): 0.1489
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4526
 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): 1.31E-012 Pa (9.82E-015 mm Hg)
 Log Koa (Koawin est ): 21.756
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.29E+006 
 Octanol/air (Koa) model: 1.4E+009 
 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 = 84.2011 E-12 cm3/molecule-sec
 Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.524 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 : 1.788E+006
 Log Koc: 6.252 

 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 = 1.750 (BCF = 56.23)
 log Kow used: 6.87 (estimated)

 Volatilization from Water:
 Henry LC: 3.18E-017 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.628E+013 hours (1.512E+012 days)
 Half-Life from Model Lake : 3.958E+014 hours (1.649E+013 days)

 Removal In Wastewater Treatment:
 Total removal: 93.78 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.00 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 0.0218 3.05 1000 
 Water 2.03 900 1000 
 Soil 35.8 1.8e+003 1000 
 Sediment 62.2 8.1e+003 0 
 Persistence Time: 3.44e+003 hr




 

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