2-(Propionyloxy)benzoic acid C10H10O4 structure

C10H10O4 structure
Molecular Formula C10H10O4
Average mass 194.184 Da
Density 1.2±0.1 g/cm3
Boiling Point 332.7±25.0 °C at 760 mmHg
Flash Point 132.1±16.7 °C
Molar Refractivity 49.2±0.3 cm3
Polarizability 19.5±0.5 10-24cm3
Surface Tension 47.9±3.0 dyne/cm
Molar Volume 156.1±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 332.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 132.1±16.7 °C
Index of Refraction: 1.542
Molar Refractivity: 49.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): -0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 156.1±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) = 1.62
 Log Kow (Exper. database match) = 1.67
 Exper. Ref: Daylight (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 329.10 (Adapted Stein & Brown method)
 Melting Pt (deg C): 101.67 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.35E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000411 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): 1755
 log Kow used: 1.67 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3504.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.73E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.070E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.67 (exp database)
 Log Kaw used: -7.150 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.820
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0061
 Biowin2 (Non-Linear Model) : 0.9988
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9981 (weeks )
 Biowin4 (Primary Survey Model) : 3.8043 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9378
 Biowin6 (MITI Non-Linear Model): 0.9394
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8382
 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): 0.0548 Pa (0.000411 mm Hg)
 Log Koa (Koawin est ): 8.820
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.47E-005 
 Octanol/air (Koa) model: 0.000162 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00197 
 Mackay model : 0.00436 
 Octanol/air (Koa) model: 0.0128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.7214 E-12 cm3/molecule-sec
 Half-Life = 6.213 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 74.562 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00317 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 12.52
 Log Koc: 1.098 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.102E+000 L/mol-sec
 Kb Half-Life at pH 8: 7.278 days 
 Kb Half-Life at pH 7: 72.775 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 1.67 (expkow database)

 Volatilization from Water:
 Henry LC: 1.73E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.716E+005 hours (1.965E+004 days)
 Half-Life from Model Lake : 5.145E+006 hours (2.144E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 2.03 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.94 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 0.035 149 1000 
 Water 26.9 360 1000 
 Soil 73 720 1000 
 Sediment 0.071 3.24e+003 0 
 Persistence Time: 669 hr




 

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