Triphenylamine C18H15N structure – Flashcards
Flashcard maker : Lesly Ford
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Ionization Potent:
- Experimental Flash Point:
- Experimental Solubility:
- Predicted Melting Point:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Retention Index (Kovats):
- Retention Index (Normal Alkane):
| Molecular Formula | C18H15N |
| Average mass | 245.318 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 365.0±11.0 °C at 760 mmHg |
| Flash Point | 157.3±16.2 °C |
| Molar Refractivity | 80.1±0.3 cm3 |
| Polarizability | 31.8±0.5 10-24cm3 |
| Surface Tension | 47.2±3.0 dyne/cm |
| Molar Volume | 220.6±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: | 365.0±11.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 61.1±3.0 kJ/mol |
| Flash Point: | 157.3±16.2 °C |
| Index of Refraction: | 1.646 |
| Molar Refractivity: | 80.1±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.74 |
| ACD/LogD (pH 5.5): | 5.14 |
| ACD/BCF (pH 5.5): | 4712.74 |
| ACD/KOC (pH 5.5): | 14822.53 |
| ACD/LogD (pH 7.4): | 5.14 |
| ACD/BCF (pH 7.4): | 4712.74 |
| ACD/KOC (pH 7.4): | 14822.53 |
| Polar Surface Area: | 3 Å2 |
| Polarizability: | 31.8±0.5 10-24cm3 |
| Surface Tension: | 47.2±3.0 dyne/cm |
| Molar Volume: | 220.6±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) = 5.06 Log Kow (Exper. database match) = 5.74 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.08 (Adapted Stein & Brown method) Melting Pt (deg C): 115.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.56E-006 (Modified Grain method) MP (exp database): 127 deg C BP (exp database): 365 deg C VP (exp database): 3.92E-04 mm Hg at 25 deg C Subcooled liquid VP: 0.004 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): 0.3146 log Kow used: 5.74 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.47859 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.41E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.705E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.74 (exp database) Log Kaw used: -3.655 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.395 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8098 Biowin2 (Non-Linear Model) : 0.9370 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4683 (weeks-months) Biowin4 (Primary Survey Model) : 3.2205 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0207 Biowin6 (MITI Non-Linear Model): 0.0267 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0157 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): 0.533 Pa (0.004 mm Hg) Log Koa (Koawin est ): 9.395 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.63E-006 Octanol/air (Koa) model: 0.00061 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000203 Mackay model : 0.00045 Octanol/air (Koa) model: 0.0465 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): 0.000326 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.428E+004 Log Koc: 4.871 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 = 3.720 (BCF = 5246) log Kow used: 5.74 (expkow database) Volatilization from Water: Henry LC: 5.41E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 171.1 hours (7.129 days) Half-Life from Model Lake : 1998 hours (83.25 days) Removal In Wastewater Treatment: Total removal: 90.66 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.89 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0287 1.28 1000 Water 5.48 900 1000 Soil 40.5 1.8e+003 1000 Sediment 54 8.1e+003 0 Persistence Time: 2.14e+003 hr
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