trans-Stilbene C14H12 structure – Flashcards
Flashcard maker : Jill Lopez
Contents
| Molecular Formula | C14H12 |
| Average mass | 180.245 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 307.0±0.0 °C at 760 mmHg |
| Flash Point | 128.5±9.7 °C |
| Molar Refractivity | 63.6±0.3 cm3 |
| Polarizability | 25.2±0.5 10-24cm3 |
| Surface Tension | 43.0±3.0 dyne/cm |
| Molar Volume | 172.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 307.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 52.6±0.8 kJ/mol |
| Flash Point: | 128.5±9.7 °C |
| Index of Refraction: | 1.659 |
| Molar Refractivity: | 63.6±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.83 |
| ACD/LogD (pH 5.5): | 4.39 |
| ACD/BCF (pH 5.5): | 1284.73 |
| ACD/KOC (pH 5.5): | 5846.37 |
| ACD/LogD (pH 7.4): | 4.39 |
| ACD/BCF (pH 7.4): | 1284.73 |
| ACD/KOC (pH 7.4): | 5846.37 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 25.2±0.5 10-24cm3 |
| Surface Tension: | 43.0±3.0 dyne/cm |
| Molar Volume: | 172.6±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) = 4.52 Log Kow (Exper. database match) = 4.81 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 289.81 (Adapted Stein & Brown method) Melting Pt (deg C): 30.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00138 (Modified Grain method) MP (exp database): -5 deg C BP (exp database): 141 @ 12 mm Hg deg C VP (exp database): 6.86E-03 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.285 log Kow used: 4.81 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.29 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol (Exper. database match) = 0.292 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1744 mg/L Wat Sol (Exper. database match) = 0.29 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Wat Sol (Exper. database match) = 0.29 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-004 atm-m3/mole Group Method: 4.88E-005 atm-m3/mole Exper Database: 7.21E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.638E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (exp database) Log Kaw used: -1.531 (exp database) Log Koa (KOAWIN v1.10 estimate): 6.341 Log Koa (experimental database): 7.480 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9179 Biowin2 (Non-Linear Model) : 0.9828 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8449 (weeks ) Biowin4 (Primary Survey Model) : 3.5975 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2705 Biowin6 (MITI Non-Linear Model): 0.1947 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1711 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.7284 BioHC Half-Life (days) : 5.3508 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.915 Pa (0.00686 mm Hg) Log Koa (Exp database): 7.480 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.28E-006 Octanol/air (Koa) model: 7.41E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000118 Mackay model : 0.000262 Octanol/air (Koa) model: 0.000593 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.0663 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 67.6663 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.137 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.897 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00019 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.083E+004 Log Koc: 4.319 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 = 3.004 (BCF = 1009) log Kow used: 4.81 (expkow database) Volatilization from Water: Henry LC: 0.000721 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.46 hours Half-Life from Model Lake : 139.4 hours (5.809 days) Removal In Wastewater Treatment: Total removal: 74.18 percent Total biodegradation: 0.57 percent Total sludge adsorption: 66.91 percent Total to Air: 6.69 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.201 1.44 1000 Water 14.7 360 1000 Soil 74 720 1000 Sediment 11.1 3.24e+003 0 Persistence Time: 465 hr
Click to predict properties on the Chemicalize site
