1,3-diphenyl-2-pyrazoline C15H14N2 structure – Flashcards
Flashcard maker : Kayden Hussain
| Molecular Formula | C15H14N2 |
| Average mass | 222.285 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 351.9±25.0 °C at 760 mmHg |
| Flash Point | 166.6±23.2 °C |
| Molar Refractivity | 71.0±0.5 cm3 |
| Polarizability | 28.2±0.5 10-24cm3 |
| Surface Tension | 43.2±7.0 dyne/cm |
| Molar Volume | 204.0±7.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 351.9±25.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 59.7±3.0 kJ/mol |
| Flash Point: | 166.6±23.2 °C |
| Index of Refraction: | 1.613 |
| Molar Refractivity: | 71.0±0.5 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.08 |
| ACD/LogD (pH 5.5): | 3.37 |
| ACD/BCF (pH 5.5): | 215.92 |
| ACD/KOC (pH 5.5): | 1631.14 |
| ACD/LogD (pH 7.4): | 3.37 |
| ACD/BCF (pH 7.4): | 215.92 |
| ACD/KOC (pH 7.4): | 1631.17 |
| Polar Surface Area: | 16 Å2 |
| Polarizability: | 28.2±0.5 10-24cm3 |
| Surface Tension: | 43.2±7.0 dyne/cm |
| Molar Volume: | 204.0±7.0 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) = 4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 346.05 (Adapted Stein & Brown method) Melting Pt (deg C): 118.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-005 (Modified Grain method) Subcooled liquid VP: 0.000164 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): 2.698 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2381 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.93E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.081E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: -3.696 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.486 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8979 Biowin2 (Non-Linear Model) : 0.9692 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7520 (weeks ) Biowin4 (Primary Survey Model) : 3.5368 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1725 Biowin6 (MITI Non-Linear Model): 0.0982 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0781 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): 0.0219 Pa (0.000164 mm Hg) Log Koa (Koawin est ): 8.486 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000137 Octanol/air (Koa) model: 7.52E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00493 Mackay model : 0.0109 Octanol/air (Koa) model: 0.00598 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.4544 E-12 cm3/molecule-sec Half-Life = 0.437 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.249 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00789 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.607E+004 Log Koc: 4.206 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 = 2.991 (BCF = 979.5) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 4.93E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 178.6 hours (7.441 days) Half-Life from Model Lake : 2073 hours (86.38 days) Removal In Wastewater Treatment: Total removal: 69.99 percent Total biodegradation: 0.62 percent Total sludge adsorption: 69.29 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.815 10.5 1000 Water 19.9 360 1000 Soil 64.9 720 1000 Sediment 14.4 3.24e+003 0 Persistence Time: 538 hr
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