p-Phthalic acid C8H6O4 structure

C8H6O4 structure
Molecular Formula C8H6O4
Average mass 166.131 Da
Density 1.5±0.1 g/cm3
Boiling Point 392.4±25.0 °C at 760 mmHg
Flash Point 205.3±19.7 °C
Molar Refractivity 40.1±0.3 cm3
Polarizability 15.9±0.5 10-24cm3
Surface Tension 70.3±3.0 dyne/cm
Molar Volume 114.5±3.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 392.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 205.3±19.7 °C
Index of Refraction: 1.618
Molar Refractivity: 40.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): -1.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 70.3±3.0 dyne/cm
Molar Volume: 114.5±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) = 1.76
 Log Kow (Exper. database match) = 2.00
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 351.37 (Adapted Stein & Brown method)
 Melting Pt (deg C): 126.58 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.19E-005 (Modified Grain method)
 MP (exp database): >300 deg C
 VP (exp database): 9.20E-06 mm Hg at 25 deg C
 Subcooled liquid VP: 9.3E-005 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1256
 log Kow used: 2.00 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 15 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 100.11 mg/L
 Wat Sol (Exper. database match) = 15.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.18E-012 atm-m3/mole
 Group Method: 3.88E-013 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.071E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.00 (exp database)
 Log Kaw used: -10.050 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.050
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0222
 Biowin2 (Non-Linear Model) : 0.9959
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0078 (weeks )
 Biowin4 (Primary Survey Model) : 3.6235 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.0047
 Biowin6 (MITI Non-Linear Model): 0.9569
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9855
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.0124 Pa (9.3E-005 mm Hg)
 Log Koa (Koawin est ): 12.050
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000242 
 Octanol/air (Koa) model: 0.275 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00866 
 Mackay model : 0.019 
 Octanol/air (Koa) model: 0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.2370 E-12 cm3/molecule-sec
 Half-Life = 8.647 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 103.764 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0138 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 71.57
 Log Koc: 1.855 

 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: 2.00 (expkow database)

 Volatilization from Water:
 Henry LC: 3.88E-013 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.945E+009 hours (8.104E+007 days)
 Half-Life from Model Lake : 2.122E+010 hours (8.841E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 2.25 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.15 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 7.52e-006 208 1000 
 Water 22.8 360 1000 
 Soil 77.1 720 1000 
 Sediment 0.0804 3.24e+003 0 
 Persistence Time: 710 hr




 

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