diphenic acid C14H10O4 structure

C14H10O4 structure
Molecular Formula C14H10O4
Average mass 242.227 Da
Density 1.3±0.1 g/cm3
Boiling Point 422.8±20.0 °C at 760 mmHg
Flash Point 223.7±18.3 °C
Molar Refractivity 64.7±0.3 cm3
Polarizability 25.7±0.5 10-24cm3
Surface Tension 62.2±3.0 dyne/cm
Molar Volume 179.8±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 422.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 223.7±18.3 °C
Index of Refraction: 1.639
Molar Refractivity: 64.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.81
ACD/LogD (pH 7.4): -1.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 62.2±3.0 dyne/cm
Molar Volume: 179.8±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) = 2.83
Log Kow (Exper. database match) = 2.07
Exper. Ref: Pomona (1987)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 449.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 189.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.86E-009 (Modified Grain method)
MP (exp database): 233.5 deg C
Subcooled liquid VP: 5.03E-007 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): 445.7
log Kow used: 2.07 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 100 mg/L (25 deg C)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 163.25 mg/L
Wat Sol (Exper. database match) = 100.00
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.68E-013 atm-m3/mole
Group Method: 3.08E-014 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.045E-012 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.07 (exp database)
Log Kaw used: -11.163 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.233
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9859
Biowin2 (Non-Linear Model) : 0.9880
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8396 (weeks )
Biowin4 (Primary Survey Model) : 3.5138 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8112
Biowin6 (MITI Non-Linear Model): 0.7996
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6038
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): 6.71E-005 Pa (5.03E-007 mm Hg)
Log Koa (Koawin est ): 13.233
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0447 
Octanol/air (Koa) model: 4.2 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.618 
Mackay model : 0.782 
Octanol/air (Koa) model: 0.997 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.5485 E-12 cm3/molecule-sec
Half-Life = 3.014 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 36.171 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.7 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2817
Log Koc: 3.450 
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: 2.07 (expkow database)
Volatilization from Water:
Henry LC: 3.08E-014 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.959E+010 hours (1.233E+009 days)
Half-Life from Model Lake : 3.227E+011 hours (1.345E+010 days)
Removal In Wastewater Treatment:
Total removal: 2.31 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.22 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 4.98e-006 72.3 1000 
Water 22 360 1000 
Soil 77.9 720 1000 
Sediment 0.0842 3.24e+003 0 
Persistence Time: 717 hr

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