1,3,7-Trimethyluric acid C8H10N4O3 structure

C8H10N4O3 structure
Molecular Formula C8H10N4O3
Average mass 210.190 Da
Density 1.6±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 50.1±0.4 cm3
Polarizability 19.9±0.5 10-24cm3
Surface Tension 71.7±5.0 dyne/cm
Molar Volume 135.5±5.0 cm3

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.661
Molar Refractivity: 50.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.06
ACD/LogD (pH 5.5): -0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.17
ACD/LogD (pH 7.4): -1.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.40
Polar Surface Area: 73 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 71.7±5.0 dyne/cm
Molar Volume: 135.5±5.0 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) = -0.83
 Log Kow (Exper. database match) = -0.37
 Exper. Ref: Gaspari,F & Bonati,M (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 453.70 (Adapted Stein & Brown method)
 Melting Pt (deg C): 190.97 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.23E-009 (Modified Grain method)
 Subcooled liquid VP: 3.98E-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): 3930
 log Kow used: -0.37 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 5500 mg/L (15 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 54037 mg/L
 Wat Sol (Exper. database match) = 5500.00
 Exper. Ref: BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : Incomplete
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.088E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6475
 Biowin2 (Non-Linear Model) : 0.5060
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7347 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5445 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0880
 Biowin6 (MITI Non-Linear Model): 0.0298
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5974
 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): 5.31E-005 Pa (3.98E-007 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0565 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.671 
 Mackay model : 0.819 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.9888 E-12 cm3/molecule-sec
 Half-Life = 0.765 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.175 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
 Half-Life = 6.549 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 0.745 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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: -0.37 (expkow database)

 Volatilization from Water:
 Henry LC: 5.09E-013 atm-m3/mole (calculated from VP/WS)
 Half-Life from Model River: 1.668E+009 hours (6.951E+007 days)
 Half-Life from Model Lake : 1.82E+010 hours (7.583E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 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 2.73e-005 16.4 1000 
 Water 46.2 900 1000 
 Soil 53.7 1.8e+003 1000 
 Sediment 0.089 8.1e+003 0 
 Persistence Time: 976 hr




 

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