Theacrine C9H12N4O3 structure

C9H12N4O3 structure
Molecular Formula C9H12N4O3
Average mass 224.217 Da
Density 1.5±0.1 g/cm3
Boiling Point 295.0±50.0 °C at 760 mmHg
Flash Point 121.6±22.5 °C
Molar Refractivity 55.0±0.4 cm3
Polarizability 21.8±0.5 10-24cm3
Surface Tension 67.9±5.0 dyne/cm
Molar Volume 150.6±5.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2059 (estimated with error: 89) NIST Spectra mainlib_105047
    • Retention Index (Normal Alkane):

      2183 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 275 C; Start time: 7 min; CAS no: 2309491; Active phase: OV-101; Carrier gas: H2; Data type: Normal alkane RI; Authors: Pinkston, D.; Spiteller, G.; von Henning, H.; Matthaei, D., High-resolution gas chromatography-mass spectrometry of the methyl esters of organic acids from uremic hemofiltrates, J. Chromatogr., 223, 1981, 1-19., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 75 C; End T: 280 C; Start time: 7 min; CAS no: 2309491; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Spiteller, M.; Spiteller, G., Trennung und charakterisierung saurer harnbest and- teile, J. Chromatogr., 164, 1979, 253-317.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 295.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 121.6±22.5 °C
Index of Refraction: 1.650
Molar Refractivity: 55.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.74
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.65
ACD/LogD (pH 7.4): -0.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.65
Polar Surface Area: 64 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 67.9±5.0 dyne/cm
Molar Volume: 150.6±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) = -1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 432.65 (Adapted Stein & Brown method)
 Melting Pt (deg C): 181.14 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.12E-008 (Modified Grain method)
 Subcooled liquid VP: 1.32E-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): 4.634e+004
 log Kow used: -1.71 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2.5e+004 mg/L (20 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 18539 mg/L
 Wat Sol (Exper. database match) = 25000.00
 Exper. Ref: BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.78E-016 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.986E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.71 (KowWin est)
 Log Kaw used: -13.944 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.234
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6408
 Biowin2 (Non-Linear Model) : 0.4563
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7037 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5242 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0467
 Biowin6 (MITI Non-Linear Model): 0.0204
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5178
 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): 0.000176 Pa (1.32E-006 mm Hg)
 Log Koa (Koawin est ): 12.234
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.017 
 Octanol/air (Koa) model: 0.421 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.381 
 Mackay model : 0.577 
 Octanol/air (Koa) model: 0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.5464 E-12 cm3/molecule-sec
 Half-Life = 0.735 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.824 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): 0.479 (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: -1.71 (estimated)

 Volatilization from Water:
 Henry LC: 2.78E-016 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.154E+012 hours (1.314E+011 days)
 Half-Life from Model Lake : 3.44E+013 hours (1.433E+012 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 7.11e-009 15.9 1000 
 Water 46.4 900 1000 
 Soil 53.5 1.8e+003 1000 
 Sediment 0.0891 8.1e+003 0 
 Persistence Time: 973 hr




 

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