Diphenylacetylene C14H10 structure – Flashcards
Flashcard maker : Roman Peck
Contents
| Molecular Formula | C14H10 |
| Average mass | 178.229 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 300.0±11.0 °C at 760 mmHg |
| Flash Point | 126.0±13.4 °C |
| Molar Refractivity | 58.7±0.4 cm3 |
| Polarizability | 23.3±0.5 10-24cm3 |
| Surface Tension | 46.4±5.0 dyne/cm |
| Molar Volume | 166.7±5.0 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: | 300.0±11.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 51.8±0.8 kJ/mol |
| Flash Point: | 126.0±13.4 °C |
| Index of Refraction: | 1.623 |
| Molar Refractivity: | 58.7±0.4 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.78 |
| ACD/LogD (pH 5.5): | 4.33 |
| ACD/BCF (pH 5.5): | 1146.47 |
| ACD/KOC (pH 5.5): | 5388.80 |
| ACD/LogD (pH 7.4): | 4.33 |
| ACD/BCF (pH 7.4): | 1146.47 |
| ACD/KOC (pH 7.4): | 5388.80 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 23.3±0.5 10-24cm3 |
| Surface Tension: | 46.4±5.0 dyne/cm |
| Molar Volume: | 166.7±5.0 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) = 4.02 Log Kow (Exper. database match) = 4.78 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 296.10 (Adapted Stein & Brown method) Melting Pt (deg C): 83.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000872 (Modified Grain method) MP (exp database): 62.5 deg C BP (exp database): 300 deg C VP (exp database): 2.28E-03 mm Hg at 25 deg C Subcooled liquid VP: 0.00536 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): 4.649 log Kow used: 4.78 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1319 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.83E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.399E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (exp database) Log Kaw used: -2.623 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.403 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9189 Biowin2 (Non-Linear Model) : 0.9833 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8493 (weeks ) Biowin4 (Primary Survey Model) : 3.6004 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2641 Biowin6 (MITI Non-Linear Model): 0.1949 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3181 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.7417 BioHC Half-Life (days) : 5.5169 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.715 Pa (0.00536 mm Hg) Log Koa (Koawin est ): 7.403 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.2E-006 Octanol/air (Koa) model: 6.21E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000152 Mackay model : 0.000336 Octanol/air (Koa) model: 0.000496 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.0400 E-12 cm3/molecule-sec Half-Life = 0.368 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.420 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.432000 E-17 cm3/molecule-sec Half-Life = 2.653 Days (at 7E11 mol/cm3) Half-Life = 63.667 Hrs Fraction sorbed to airborne particulates (phi): 0.000244 (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 = 2.981 (BCF = 956.3) log Kow used: 4.78 (expkow database) Volatilization from Water: Henry LC: 5.83E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 14.77 hours Half-Life from Model Lake : 273.1 hours (11.38 days) Removal In Wastewater Treatment: Total removal: 69.94 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.52 percent Total to Air: 0.81 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.74 7.76 1000 Water 18.4 360 1000 Soil 67.7 720 1000 Sediment 13.1 3.24e+003 0 Persistence Time: 511 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
