melamine C3H6N6 structure – Flashcards
Flashcard maker : Andrew Hubbs
Contents
| Molecular Formula | C3H6N6 |
| Average mass | 126.120 Da |
| Density | 1.7±0.1 g/cm3 |
| Boiling Point | 557.5±33.0 °C at 760 mmHg |
| Flash Point | 325.3±12.6 °C |
| Molar Refractivity | 33.2±0.3 cm3 |
| Polarizability | 13.2±0.5 10-24cm3 |
| Surface Tension | 153.3±3.0 dyne/cm |
| Molar Volume | 75.9±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: | 1.7±0.1 g/cm3 |
| Boiling Point: | 557.5±33.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 83.9±3.0 kJ/mol |
| Flash Point: | 325.3±12.6 °C |
| Index of Refraction: | 1.826 |
| Molar Refractivity: | 33.2±0.3 cm3 |
| #H bond acceptors: | 6 |
| #H bond donors: | 6 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | -1.37 |
| ACD/LogD (pH 5.5): | -1.48 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 2.71 |
| ACD/LogD (pH 7.4): | -1.18 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 5.38 |
| Polar Surface Area: | 117 Å2 |
| Polarizability: | 13.2±0.5 10-24cm3 |
| Surface Tension: | 153.3±3.0 dyne/cm |
| Molar Volume: | 75.9±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) = -0.38 Log Kow (Exper. database match) = -1.37 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 329.78 (Adapted Stein & Brown method) Melting Pt (deg C): 133.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.93E-008 (Modified Grain method) MP (exp database): 345 dec deg C VP (exp database): 3.59E-10 mm Hg at 20 deg C Subcooled liquid VP: 5.25E-007 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: -1.37 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 3240 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1040.5 mg/L Wat Sol (Exper. database match) = 3240.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Anilines (amino-meta) Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-013 atm-m3/mole Group Method: Incomplete Exper Database: 1.84E-14 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.482E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.37 (exp database) Log Kaw used: -12.124 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.754 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0042 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2697 (weeks-months) Biowin4 (Primary Survey Model) : 3.2831 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0193 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0756 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): 7E-005 Pa (5.25E-007 mm Hg) Log Koa (Koawin est ): 10.754 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0429 Octanol/air (Koa) model: 0.0139 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.608 Mackay model : 0.774 Octanol/air (Koa) model: 0.527 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.6596 E-12 cm3/molecule-sec Half-Life = 16.216 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.691 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 20.79 Log Koc: 1.318 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: -1.37 (expkow database) Volatilization from Water: Henry LC: 1.84E-014 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3.573E+010 hours (1.489E+009 days) Half-Life from Model Lake : 3.898E+011 hours (1.624E+010 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 4.8e-007 389 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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