para-Terphenyl C18H14 structure – Flashcards
Flashcard maker : Mike Bryan
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental LogP:
- Experimental Flash Point:
- Experimental Gravity:
- Experimental Solubility:
- Predicted Melting Point:
- Appearance:
- Stability:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Retention Index (Kovats):
- Retention Index (Lee):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
| Molecular Formula | C18H14 |
| Average mass | 230.304 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 400.0±12.0 °C at 760 mmHg |
| Flash Point | 188.1±13.7 °C |
| Molar Refractivity | 75.4±0.3 cm3 |
| Polarizability | 29.9±0.5 10-24cm3 |
| Surface Tension | 40.2±3.0 dyne/cm |
| Molar Volume | 220.0±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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 400.0±12.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 62.5±0.8 kJ/mol |
| Flash Point: | 188.1±13.7 °C |
| Index of Refraction: | 1.602 |
| Molar Refractivity: | 75.4±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.63 |
| ACD/LogD (pH 5.5): | 5.51 |
| ACD/BCF (pH 5.5): | 9062.59 |
| ACD/KOC (pH 5.5): | 23669.62 |
| ACD/LogD (pH 7.4): | 5.51 |
| ACD/BCF (pH 7.4): | 9062.59 |
| ACD/KOC (pH 7.4): | 23669.62 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 29.9±0.5 10-24cm3 |
| Surface Tension: | 40.2±3.0 dyne/cm |
| Molar Volume: | 220.0±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) = 5.52 Log Kow (Exper. database match) = 6.03 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.97 (Adapted Stein & Brown method) Melting Pt (deg C): 110.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.42E-007 (Modified Grain method) MP (exp database): 210.1 deg C BP (exp database): 376 deg C VP (exp database): 1.00E-07 mm Hg at 25 deg C Subcooled liquid VP: 6.77E-006 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): 0.2148 log Kow used: 6.03 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.018 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.056186 mg/L Wat Sol (Exper. database match) = 0.02 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 : 3.18E-005 atm-m3/mole Group Method: 3.38E-005 atm-m3/mole Exper Database: 6.11E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.825E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.03 (exp database) Log Kaw used: -3.843 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.873 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8941 Biowin2 (Non-Linear Model) : 0.9657 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7342 (weeks-months) Biowin4 (Primary Survey Model) : 3.5252 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1420 Biowin6 (MITI Non-Linear Model): 0.0801 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0636 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.8257 BioHC Half-Life (days) : 6.6944 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000903 Pa (6.77E-006 mm Hg) Log Koa (Koawin est ): 9.873 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00332 Octanol/air (Koa) model: 0.00183 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.107 Mackay model : 0.21 Octanol/air (Koa) model: 0.128 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.1946 E-12 cm3/molecule-sec Half-Life = 1.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.959 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.159 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.361E+005 Log Koc: 5.373 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 = 3.943 (BCF = 8772) log Kow used: 6.03 (expkow database) Volatilization from Water: Henry LC: 6.11E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 16.09 hours Half-Life from Model Lake : 302.8 hours (12.62 days) Removal In Wastewater Treatment: Total removal: 92.29 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.46 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.326 27.9 1000 Water 3.65 900 1000 Soil 40.1 1.8e+003 1000 Sediment 55.9 8.1e+003 0 Persistence Time: 2.55e+003 hr
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