pyrrolo(2,3-d)pyrimidine C6H5N3 structure
Molecular Formula | C6H5N3 |
Average mass | 119.124 Da |
Density | 1.3±0.1 g/cm3 |
Boiling Point | 288.3±13.0 °C at 760 mmHg |
Flash Point | 141.8±12.8 °C |
Molar Refractivity | 34.7±0.3 cm3 |
Polarizability | 13.8±0.5 10-24cm3 |
Surface Tension | 74.0±3.0 dyne/cm |
Molar Volume | 88.3±3.0 cm3 |
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.3±0.1 g/cm3 |
Boiling Point: | 288.3±13.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
Enthalpy of Vaporization: | 50.6±3.0 kJ/mol |
Flash Point: | 141.8±12.8 °C |
Index of Refraction: | 1.715 |
Molar Refractivity: | 34.7±0.3 cm3 |
#H bond acceptors: | 3 |
#H bond donors: | 1 |
#Freely Rotating Bonds: | 0 |
#Rule of 5 Violations: | 0 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 266.04 (Adapted Stein & Brown method) Melting Pt (deg C): 71.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00423 (Modified Grain method) Subcooled liquid VP: 0.0116 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): 1.007e+005 log Kow used: 0.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2589e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.80E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.584E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.00 (KowWin est) Log Kaw used: -7.707 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.707 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6908 Biowin2 (Non-Linear Model) : 0.7887 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9359 (weeks ) Biowin4 (Primary Survey Model) : 3.6759 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3906 Biowin6 (MITI Non-Linear Model): 0.3935 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4544 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): 1.55 Pa (0.0116 mm Hg) Log Koa (Koawin est ): 7.707 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E-006 Octanol/air (Koa) model: 1.25E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.01E-005 Mackay model : 0.000155 Octanol/air (Koa) model: 0.000999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.0000 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.833 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000113 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 108 Log Koc: 2.033 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: 0.00 (estimated) Volatilization from Water: Henry LC: 4.8E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.331E+006 hours (5.547E+004 days) Half-Life from Model Lake : 1.452E+007 hours (6.052E+005 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 0.0107 1.67 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0718 3.24e+003 0 Persistence Time: 565 hr