6-Amino-1-methyluracil C5H7N3O2 structure

C5H7N3O2 structure
Molecular Formula C5H7N3O2
Average mass 141.128 Da
Density 1.6±0.1 g/cm3
Boiling Point 294.9±43.0 °C at 760 mmHg
Flash Point 132.1±28.2 °C
Molar Refractivity 33.5±0.5 cm3
Polarizability 13.3±0.5 10-24cm3
Surface Tension 66.0±7.0 dyne/cm
Molar Volume 90.3±7.0 cm3

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

Density: 1.6±0.1 g/cm3
Boiling Point: 294.9±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.0±6.0 kJ/mol
Flash Point: 132.1±28.2 °C
Index of Refraction: 1.663
Molar Refractivity: 33.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.80
ACD/LogD (pH 5.5): -4.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 79 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 66.0±7.0 dyne/cm
Molar Volume: 90.3±7.0 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) = -1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 407.49 (Adapted Stein & Brown method)
 Melting Pt (deg C): 169.39 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.76E-007 (Modified Grain method)
 Subcooled liquid VP: 5.46E-006 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): 7.314e+004
 log Kow used: -1.47 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6.9385e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.29E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.469E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.47 (KowWin est)
 Log Kaw used: -9.278 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.808
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8342
 Biowin2 (Non-Linear Model) : 0.8923
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9117 (weeks )
 Biowin4 (Primary Survey Model) : 3.6874 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3322
 Biowin6 (MITI Non-Linear Model): 0.1437
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8603
 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): 0.000728 Pa (5.46E-006 mm Hg)
 Log Koa (Koawin est ): 7.808
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00412 
 Octanol/air (Koa) model: 1.58E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.13 
 Mackay model : 0.248 
 Octanol/air (Koa) model: 0.00126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 34.5070 E-12 cm3/molecule-sec
 Half-Life = 0.310 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.720 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): 0.189 (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: -1.47 (estimated)

 Volatilization from Water:
 Henry LC: 1.29E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.392E+007 hours (2.247E+006 days)
 Half-Life from Model Lake : 5.882E+008 hours (2.451E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 0.000362 7.1 1000 
 Water 39 360 1000 
 Soil 60.9 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 579 hr




 

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