methylxanthine C6H6N4O2 structure

C6H6N4O2 structure
Molecular Formula C6H6N4O2
Average mass 166.137 Da
Density 1.5±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 38.2±0.3 cm3
Polarizability 15.2±0.5 10-24cm3
Surface Tension 72.1±3.0 dyne/cm
Molar Volume 107.9±3.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.627
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.52
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.80
ACD/LogD (pH 7.4): -0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.82
Polar Surface Area: 78 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 72.1±3.0 dyne/cm
Molar Volume: 107.9±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) = -0.94
 Log Kow (Exper. database match) = -0.27
 Exper. Ref: Gaspari,F & Bonati,M (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 479.69 (Adapted Stein & Brown method)
 Melting Pt (deg C): 203.11 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.17E-009 (Modified Grain method)
 Subcooled liquid VP: 8.92E-008 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): 5340
 log Kow used: -0.27 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 42477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.19E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.790E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.27 (exp database)
 Log Kaw used: -11.475 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.205
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6685
 Biowin2 (Non-Linear Model) : 0.6569
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8320 (weeks )
 Biowin4 (Primary Survey Model) : 3.6080 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2265
 Biowin6 (MITI Non-Linear Model): 0.1061
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6611
 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): 1.19E-005 Pa (8.92E-008 mm Hg)
 Log Koa (Koawin est ): 11.205
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.252 
 Octanol/air (Koa) model: 0.0394 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.901 
 Mackay model : 0.953 
 Octanol/air (Koa) model: 0.759 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 55.3230 E-12 cm3/molecule-sec
 Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.320 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.927 (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: -0.27 (expkow database)

 Volatilization from Water:
 Henry LC: 8.19E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 9.214E+009 hours (3.839E+008 days)
 Half-Life from Model Lake : 1.005E+011 hours (4.188E+009 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 2.76e-005 4.64 1000 
 Water 38.7 360 1000 
 Soil 61.2 720 1000 
 Sediment 0.0712 3.24e+003 0 
 Persistence Time: 581 hr




 

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