Phenylmalonic acid C9H8O4 structure

C9H8O4 structure
Molecular Formula C9H8O4
Average mass 180.157 Da
Density 1.4±0.1 g/cm3
Boiling Point 363.0±30.0 °C at 760 mmHg
Flash Point 187.5±21.1 °C
Molar Refractivity 43.6±0.3 cm3
Polarizability 17.3±0.5 10-24cm3
Surface Tension 65.2±3.0 dyne/cm
Molar Volume 128.8±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 363.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 187.5±21.1 °C
Index of Refraction: 1.592
Molar Refractivity: 43.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): -1.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 65.2±3.0 dyne/cm
Molar Volume: 128.8±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) = 0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 355.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): 125.49 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.48E-006 (Modified Grain method)
 Subcooled liquid VP: 9.52E-005 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): 6.353e+004
 log Kow used: 0.39 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 13103 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 : 3.29E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.537E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.39 (KowWin est)
 Log Kaw used: -10.871 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.261
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9899
 Biowin2 (Non-Linear Model) : 0.9839
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.4774 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.2953 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5698
 Biowin6 (MITI Non-Linear Model): 0.6123
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8693
 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): 0.0127 Pa (9.52E-005 mm Hg)
 Log Koa (Koawin est ): 11.261
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000236 
 Octanol/air (Koa) model: 0.0448 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00846 
 Mackay model : 0.0186 
 Octanol/air (Koa) model: 0.782 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.7572 E-12 cm3/molecule-sec
 Half-Life = 1.583 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.995 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0135 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 134.8
 Log Koc: 2.130 

 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: 0.39 (estimated)

 Volatilization from Water:
 Henry LC: 3.29E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.389E+009 hours (9.953E+007 days)
 Half-Life from Model Lake : 2.606E+010 hours (1.086E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 1.16e-005 38 1000 
 Water 33.5 208 1000 
 Soil 66.5 416 1000 
 Sediment 0.0592 1.87e+003 0 
 Persistence Time: 391 hr




 

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