leucomethyl green C25H31N3 structure – Flashcards
Flashcard maker : Richard Lattimore
Contents
| Molecular Formula | C25H31N3 |
| Average mass | 373.534 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 529.8±50.0 °C at 760 mmHg |
| Flash Point | 281.8±20.7 °C |
| Molar Refractivity | 122.9±0.3 cm3 |
| Polarizability | 48.7±0.5 10-24cm3 |
| Surface Tension | 44.9±3.0 dyne/cm |
| Molar Volume | 346.6±3.0 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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 529.8±50.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 80.5±3.0 kJ/mol |
| Flash Point: | 281.8±20.7 °C |
| Index of Refraction: | 1.627 |
| Molar Refractivity: | 122.9±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 6.02 |
| ACD/LogD (pH 5.5): | 4.84 |
| ACD/BCF (pH 5.5): | 1902.96 |
| ACD/KOC (pH 5.5): | 4864.25 |
| ACD/LogD (pH 7.4): | 5.54 |
| ACD/BCF (pH 7.4): | 9453.02 |
| ACD/KOC (pH 7.4): | 24163.30 |
| Polar Surface Area: | 10 Å2 |
| Polarizability: | 48.7±0.5 10-24cm3 |
| Surface Tension: | 44.9±3.0 dyne/cm |
| Molar Volume: | 346.6±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) = 5.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.85 (Adapted Stein & Brown method) Melting Pt (deg C): 184.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.05E-009 (Modified Grain method) Subcooled liquid VP: 2.35E-007 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): 0.04082 log Kow used: 5.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.007067 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.081E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.90 (KowWin est) Log Kaw used: -8.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0086 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5344 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3763 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5623 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.0924 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): 3.13E-005 Pa (2.35E-007 mm Hg) Log Koa (Koawin est ): 14.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0957 Octanol/air (Koa) model: 30.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.776 Mackay model : 0.885 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.5288 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.613 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.83 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.609E+006 Log Koc: 6.207 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 = 3.843 (BCF = 6959) log Kow used: 5.90 (estimated) Volatilization from Water: Henry LC: 1.56E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.254E+006 hours (3.022E+005 days) Half-Life from Model Lake : 7.913E+007 hours (3.297E+006 days) Removal In Wastewater Treatment: Total removal: 91.68 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.91 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 0.000832 1.23 1000 Water 1.38 4.32e+003 1000 Soil 60.7 8.64e+003 1000 Sediment 37.9 3.89e+004 0 Persistence Time: 1.19e+004 hr
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