Adenine C5H5N5 structure – Flashcards
Flashcard maker : Ethan Carter
Contents
| Molecular Formula | C5H5N5 |
| Average mass | 135.127 Da |
| Density | 1.9±0.1 g/cm3 |
| Boiling Point | 243.2±50.0 °C at 760 mmHg |
| Flash Point | 100.9±30.1 °C |
| Molar Refractivity | 34.6±0.5 cm3 |
| Polarizability | 13.7±0.5 10-24cm3 |
| Surface Tension | 96.6±7.0 dyne/cm |
| Molar Volume | 71.5±7.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.9±0.1 g/cm3 |
| Boiling Point: | 243.2±50.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 48.0±3.0 kJ/mol |
| Flash Point: | 100.9±30.1 °C |
| Index of Refraction: | 1.954 |
| Molar Refractivity: | 34.6±0.5 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 3 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -2.12 |
| ACD/LogD (pH 5.5): | -2.45 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -2.06 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 75 Å2 |
| Polarizability: | 13.7±0.5 10-24cm3 |
| Surface Tension: | 96.6±7.0 dyne/cm |
| Molar Volume: | 71.5±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) = -0.73 Log Kow (Exper. database match) = -0.09 Exper. Ref: Hansch,C et al. (1995) Log Kow (Exper. database match) = -0.05 Exper. Ref: Lam,SP et al. (1989) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.10 (Adapted Stein & Brown method) Melting Pt (deg C): 153.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-009 (Modified Grain method) MP (exp database): 360 dec deg C VP (exp database): 4.46E-11 mm Hg at 25 deg C Subcooled liquid VP: 9.17E-008 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4739 log Kow used: -0.05 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1030 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 1030.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.02E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.192E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.05 (exp database) Log Kaw used: -11.542 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.492 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4495 Biowin2 (Non-Linear Model) : 0.3064 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7656 (weeks ) Biowin4 (Primary Survey Model) : 3.5444 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1689 Biowin6 (MITI Non-Linear Model): 0.0862 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3674 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): 1.22E-005 Pa (9.17E-008 mm Hg) Log Koa (Koawin est ): 11.492 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.245 Octanol/air (Koa) model: 0.0762 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.899 Mackay model : 0.952 Octanol/air (Koa) model: 0.859 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.642 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.35 Log Koc: 1.287 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: -0.05 (expkow database) Volatilization from Water: Henry LC: 7.02E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.695E+009 hours (4.04E+008 days) Half-Life from Model Lake : 1.058E+011 hours (4.407E+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 3.42e-005 1.28 1000 Water 38.5 360 1000 Soil 61.4 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 582 hr
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