Dicyclohexyl phthalate C20H26O4 structure – Flashcards
Flashcard maker : Clarence Louder
Contents
| Molecular Formula | C20H26O4 |
| Average mass | 330.418 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 425.8±18.0 °C at 760 mmHg |
| Flash Point | 206.6±19.6 °C |
| Molar Refractivity | 91.2±0.4 cm3 |
| Polarizability | 36.1±0.5 10-24cm3 |
| Surface Tension | 45.8±5.0 dyne/cm |
| Molar Volume | 288.6±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: | 425.8±18.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 68.0±3.0 kJ/mol |
| Flash Point: | 206.6±19.6 °C |
| Index of Refraction: | 1.544 |
| Molar Refractivity: | 91.2±0.4 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.76 |
| ACD/LogD (pH 5.5): | 5.32 |
| ACD/BCF (pH 5.5): | 6482.34 |
| ACD/KOC (pH 5.5): | 18622.12 |
| ACD/LogD (pH 7.4): | 5.32 |
| ACD/BCF (pH 7.4): | 6482.34 |
| ACD/KOC (pH 7.4): | 18622.12 |
| Polar Surface Area: | 53 Å2 |
| Polarizability: | 36.1±0.5 10-24cm3 |
| Surface Tension: | 45.8±5.0 dyne/cm |
| Molar Volume: | 288.6±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) = 6.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.85 (Adapted Stein & Brown method) Melting Pt (deg C): 61.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.58E-006 (Modified Grain method) MP (exp database): 66 deg C BP (exp database): 218 @ 4.5 mm Hg deg C VP (exp database): 8.69E-07 mm Hg at 25 deg C Subcooled liquid VP: 2.21E-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): 0.04098 log Kow used: 6.20 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 4 mg/L (24 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4027 mg/L Wat Sol (Exper. database match) = 4.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.39E-007 atm-m3/mole Group Method: 6.43E-008 atm-m3/mole Exper Database: 1.00E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.859E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.20 (KowWin est) Log Kaw used: -5.388 (exp database) Log Koa (KOAWIN v1.10 estimate): 11.588 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9386 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7494 (weeks-months) Biowin4 (Primary Survey Model) : 3.8289 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6716 Biowin6 (MITI Non-Linear Model): 0.6144 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3232 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): 0.000295 Pa (2.21E-006 mm Hg) Log Koa (Koawin est ): 11.588 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0102 Octanol/air (Koa) model: 0.0951 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.269 Mackay model : 0.449 Octanol/air (Koa) model: 0.884 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.2718 E-12 cm3/molecule-sec Half-Life = 0.441 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.288 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.359 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.764E+004 Log Koc: 4.246 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.883E-002 L/mol-sec Kb Half-Life at pH 8: 1.166 years Kb Half-Life at pH 7: 11.662 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.076 (BCF = 1.191e+004) log Kow used: 6.20 (estimated) Volatilization from Water: Henry LC: 1E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.064E+004 hours (443.5 days) Half-Life from Model Lake : 1.163E+005 hours (4845 days) Removal In Wastewater Treatment: Total removal: 92.84 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.07 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.113 10.6 1000 Water 3.16 900 1000 Soil 37 1.8e+003 1000 Sediment 59.7 8.1e+003 0 Persistence Time: 2.88e+003 hr
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