2,4,5-trimethoxybenzoic acid C10H12O5 structure

C10H12O5 structure
Molecular Formula C10H12O5
Average mass 212.199 Da
Density 1.2±0.1 g/cm3
Boiling Point 300.0±0.0 °C at 760 mmHg
Flash Point 134.0±20.0 °C
Molar Refractivity 53.2±0.3 cm3
Polarizability 21.1±0.5 10-24cm3
Surface Tension 40.7±3.0 dyne/cm
Molar Volume 174.0±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 300.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 134.0±20.0 °C
Index of Refraction: 1.524
Molar Refractivity: 53.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.22
ACD/LogD (pH 7.4): -1.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 65 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 174.0±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) = 1.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 339.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 118.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000119 (Modified Grain method)
MP (exp database): 145 deg C
BP (exp database): 300 deg C
Subcooled liquid VP: 0.00195 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): 3190
log Kow used: 1.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1223.5 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 : 2.24E-011 atm-m3/mole
Group Method: 2.45E-008 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.042E-008 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.26 (KowWin est)
Log Kaw used: -9.038 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.298
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2191
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6437 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7807 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0612
Biowin6 (MITI Non-Linear Model): 0.9573
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2061
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.26 Pa (0.00195 mm Hg)
Log Koa (Koawin est ): 10.298
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.15E-005 
Octanol/air (Koa) model: 0.00488 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000417 
Mackay model : 0.000922 
Octanol/air (Koa) model: 0.281 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 78.9679 E-12 cm3/molecule-sec
Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.625 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000669 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 23.95
Log Koc: 1.379 
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: 1.26 (estimated)
Volatilization from Water:
Henry LC: 2.45E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.481E+004 hours (1451 days)
Half-Life from Model Lake : 3.799E+005 hours (1.583E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 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 0.135 3.25 1000 
Water 41.7 900 1000 
Soil 58.1 1.8e+003 1000 
Sediment 0.0946 8.1e+003 0 
Persistence Time: 791 hr

Click to predict properties on the Chemicalize site

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