10-Phenyl-10H-phenothiazine C18H13NS structure – Flashcards
Flashcard maker : Martha Hill
Molecular Formula | C18H13NS |
Average mass | 275.367 Da |
Density | 1.2±0.1 g/cm3 |
Boiling Point | 411.2±15.0 °C at 760 mmHg |
Flash Point | 202.5±20.4 °C |
Molar Refractivity | 85.4±0.3 cm3 |
Polarizability | 33.8±0.5 10-24cm3 |
Surface Tension | 53.4±3.0 dyne/cm |
Molar Volume | 220.8±3.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.2±0.1 g/cm3 |
Boiling Point: | 411.2±15.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
Enthalpy of Vaporization: | 66.4±3.0 kJ/mol |
Flash Point: | 202.5±20.4 °C |
Index of Refraction: | 1.700 |
Molar Refractivity: | 85.4±0.3 cm3 |
#H bond acceptors: | 1 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 1 |
#Rule of 5 Violations: | 1 |
ACD/LogP: | 6.09 |
ACD/LogD (pH 5.5): | 5.68 |
ACD/BCF (pH 5.5): | 12313.21 |
ACD/KOC (pH 5.5): | 29476.52 |
ACD/LogD (pH 7.4): | 5.68 |
ACD/BCF (pH 7.4): | 12313.21 |
ACD/KOC (pH 7.4): | 29476.52 |
Polar Surface Area: | 29 Å2 |
Polarizability: | 33.8±0.5 10-24cm3 |
Surface Tension: | 53.4±3.0 dyne/cm |
Molar Volume: | 220.8±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) = 5.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.63 (Adapted Stein & Brown method) Melting Pt (deg C): 157.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-007 (Modified Grain method) Subcooled liquid VP: 6.42E-006 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): 0.0223 log Kow used: 5.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10884 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.549E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.59 (KowWin est) Log Kaw used: -5.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5393 Biowin2 (Non-Linear Model) : 0.2099 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3578 (weeks-months) Biowin4 (Primary Survey Model) : 3.1673 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0851 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2612 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): 0.000856 Pa (6.42E-006 mm Hg) Log Koa (Koawin est ): 10.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0035 Octanol/air (Koa) model: 0.0163 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.112 Mackay model : 0.219 Octanol/air (Koa) model: 0.566 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): 0.166 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.342E+005 Log Koc: 5.128 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 = 3.603 (BCF = 4012) log Kow used: 5.59 (estimated) Volatilization from Water: Henry LC: 1.43E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6796 hours (283.2 days) Half-Life from Model Lake : 7.428E+004 hours (3095 days) Removal In Wastewater Treatment: Total removal: 89.31 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.56 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 0.0291 1.28 1000 Water 6.49 900 1000 Soil 44.4 1.8e+003 1000 Sediment 49.1 8.1e+003 0 Persistence Time: 2.01e+003 hr
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