Dioctyl phthalate C24H38O4 structure – Flashcards
Flashcard maker : Rae Jordan
Contents
| Molecular Formula | C24H38O4 |
| Average mass | 390.556 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 416.4±13.0 °C at 760 mmHg |
| Flash Point | 222.3±9.3 °C |
| Molar Refractivity | 114.7±0.3 cm3 |
| Polarizability | 45.5±0.5 10-24cm3 |
| Surface Tension | 36.5±3.0 dyne/cm |
| Molar Volume | 396.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental 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: | 416.4±13.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 67.0±3.0 kJ/mol |
| Flash Point: | 222.3±9.3 °C |
| Index of Refraction: | 1.490 |
| Molar Refractivity: | 114.7±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 18 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 9.08 |
| ACD/LogD (pH 5.5): | 8.53 |
| ACD/BCF (pH 5.5): | 1000000.00 |
| ACD/KOC (pH 5.5): | 1044640.06 |
| ACD/LogD (pH 7.4): | 8.53 |
| ACD/BCF (pH 7.4): | 1000000.00 |
| ACD/KOC (pH 7.4): | 1044640.06 |
| Polar Surface Area: | 53 Å2 |
| Polarizability: | 45.5±0.5 10-24cm3 |
| Surface Tension: | 36.5±3.0 dyne/cm |
| Molar Volume: | 396.3±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) = 8.54 Log Kow (Exper. database match) = 8.10 Exper. Ref: Ellington,JJ & Floyd,TL (1996) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.94 (Adapted Stein & Brown method) Melting Pt (deg C): 90.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-006 (Modified Grain method) MP (exp database): -4 deg C BP (exp database): 220-248 @ 4 mm Hg deg C VP (exp database): 1.00E-07 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.0004236 log Kow used: 8.10 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.02 mg/L (25 deg C) Exper. Ref: DEFOE,DL ET AL. (1990) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00045488 mg/L Wat Sol (Exper. database match) = 0.02 Exper. Ref: DEFOE,DL ET AL. (1990) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-005 atm-m3/mole Group Method: 7.05E-006 atm-m3/mole Exper Database: 2.57E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.759E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.10 (exp database) Log Kaw used: -3.979 (exp database) Log Koa (KOAWIN v1.10 estimate): 12.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1268 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2132 (weeks ) Biowin4 (Primary Survey Model) : 4.2803 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9632 Biowin6 (MITI Non-Linear Model): 0.9355 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3673 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.33E-005 Pa (1E-007 mm Hg) Log Koa (Koawin est ): 12.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.225 Octanol/air (Koa) model: 0.294 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.89 Mackay model : 0.947 Octanol/air (Koa) model: 0.959 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.5814 E-12 cm3/molecule-sec Half-Life = 0.520 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.236 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.955E+005 Log Koc: 5.291 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.854E-002 L/mol-sec Kb Half-Life at pH 8: 281.030 days Kb Half-Life at pH 7: 7.694 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.803 (BCF = 63.53) log Kow used: 8.10 (expkow database) Volatilization from Water: Henry LC: 2.57E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 452.2 hours (18.84 days) Half-Life from Model Lake : 5099 hours (212.5 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.372 12.5 1000 Water 3.72 360 1000 Soil 28.9 720 1000 Sediment 67 3.24e+003 0 Persistence Time: 1.27e+003 hr
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