3,3′-Biphenyldicarboxylic acid C14H10O4 structure

C14H10O4 structure
Molecular Formula C14H10O4
Average mass 242.227 Da
Density 1.3±0.1 g/cm3
Boiling Point 524.4±43.0 °C at 760 mmHg
Flash Point 285.0±24.7 °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: 524.4±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 285.0±24.7 °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: 3.70
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.02
ACD/LogD (pH 7.4): -1.03
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) = 3.52

 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): 9.63E-009 (Modified Grain method)
 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): 25.76
 log Kow used: 3.52 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7.9492 mg/L

 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]: 1.192E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.52 (KowWin est)
 Log Kaw used: -11.163 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.683
 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 ): 14.683
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0447 
 Octanol/air (Koa) model: 118 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.618 
 Mackay model : 0.782 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.8882 E-12 cm3/molecule-sec
 Half-Life = 3.703 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 44.440 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 : 2704
 Log Koc: 3.432 

 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: 3.52 (estimated)

 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: 13.49 percent
 Total biodegradation: 0.19 percent
 Total sludge adsorption: 13.31 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 1.73e-006 88.9 1000 
 Water 16.1 360 1000 
 Soil 83.1 720 1000 
 Sediment 0.745 3.24e+003 0 
 Persistence Time: 785 hr




 

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