Thymine C5H6N2O2 structure – Flashcards
Flashcard maker : Amari Finch
Contents
| Molecular Formula | C5H6N2O2 |
| Average mass | 126.113 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | |
| Flash Point | |
| Molar Refractivity | 29.7±0.3 cm3 |
| Polarizability | 11.8±0.5 10-24cm3 |
| Surface Tension | 35.7±3.0 dyne/cm |
| Molar Volume | 102.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | |
| Vapour Pressure: | |
| Enthalpy of Vaporization: | |
| Flash Point: | |
| Index of Refraction: | 1.490 |
| Molar Refractivity: | 29.7±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.12 |
| ACD/LogD (pH 5.5): | -0.40 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 14.38 |
| ACD/LogD (pH 7.4): | -0.42 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 13.71 |
| Polar Surface Area: | 58 Å2 |
| Polarizability: | 11.8±0.5 10-24cm3 |
| Surface Tension: | 35.7±3.0 dyne/cm |
| Molar Volume: | 102.8±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) = -0.32 Log Kow (Exper. database match) = -0.62 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.80 (Adapted Stein & Brown method) Melting Pt (deg C): 155.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-008 (Modified Grain method) MP (exp database): 316 deg C Subcooled liquid VP: 2.86E-005 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): 1.578e+004 log Kow used: -0.62 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 3820 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9958.4 mg/L Wat Sol (Exper. database match) = 3820.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.609E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.62 (exp database) Log Kaw used: -8.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.635 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6875 Biowin2 (Non-Linear Model) : 0.7717 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9205 (weeks ) Biowin4 (Primary Survey Model) : 3.6658 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3435 Biowin6 (MITI Non-Linear Model): 0.2559 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6830 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): 0.00381 Pa (2.86E-005 mm Hg) Log Koa (Koawin est ): 7.635 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000787 Octanol/air (Koa) model: 1.06E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0276 Mackay model : 0.0592 Octanol/air (Koa) model: 0.000847 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.3850 E-12 cm3/molecule-sec Half-Life = 0.525 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.296 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.0434 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.427 Log Koc: 0.926 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: -0.62 (expkow database) Volatilization from Water: Henry LC: 1.36E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.835E+006 hours (2.014E+005 days) Half-Life from Model Lake : 5.274E+007 hours (2.198E+006 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 0.0126 8.28 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0714 3.24e+003 0 Persistence Time: 575 hr
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