Isocytosine C4H5N3O structure – Flashcards
Flashcard maker : Candace Young
Contents
| Molecular Formula | C4H5N3O |
| Average mass | 111.102 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 393.6±34.0 °C at 760 mmHg |
| Flash Point | 191.9±25.7 °C |
| Molar Refractivity | 28.6±0.3 cm3 |
| Polarizability | 11.3±0.5 10-24cm3 |
| Surface Tension | 90.8±3.0 dyne/cm |
| Molar Volume | 76.6±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: | 1.5±0.1 g/cm3 |
| Boiling Point: | 393.6±34.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 66.9±3.0 kJ/mol |
| Flash Point: | 191.9±25.7 °C |
| Index of Refraction: | 1.668 |
| Molar Refractivity: | 28.6±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 3 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -1.01 |
| ACD/LogD (pH 5.5): | -1.86 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -1.86 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 72 Å2 |
| Polarizability: | 11.3±0.5 10-24cm3 |
| Surface Tension: | 90.8±3.0 dyne/cm |
| Molar Volume: | 76.6±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) = -0.53 Log Kow (Exper. database match) = -0.99 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 381.36 (Adapted Stein & Brown method) Melting Pt (deg C): 142.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-006 (Modified Grain method) Subcooled liquid VP: 2.35E-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): 3.701e+004 log Kow used: -0.99 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.09E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.964E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.99 (exp database) Log Kaw used: -11.604 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.614 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9048 Biowin2 (Non-Linear Model) : 0.9841 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8994 (weeks ) Biowin4 (Primary Survey Model) : 3.8929 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5206 Biowin6 (MITI Non-Linear Model): 0.5649 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1212 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00313 Pa (2.35E-005 mm Hg) Log Koa (Koawin est ): 10.614 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000957 Octanol/air (Koa) model: 0.0101 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0334 Mackay model : 0.0711 Octanol/air (Koa) model: 0.447 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.2680 E-12 cm3/molecule-sec Half-Life = 0.322 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.858 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): 0.0523 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 37.84 Log Koc: 1.578 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: -0.99 (expkow database) Volatilization from Water: Henry LC: 6.09E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.013E+010 hours (4.222E+008 days) Half-Life from Model Lake : 1.105E+011 hours (4.606E+009 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 1.49e-006 7.35 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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