Dimethyl terephthalate C10H10O4 structure – Flashcards
Flashcard maker : Jay Barber
Contents
| Molecular Formula | C10H10O4 |
| Average mass | 194.184 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 285.0±8.0 °C at 760 mmHg |
| Flash Point | 148.0±7.9 °C |
| Molar Refractivity | 49.8±0.3 cm3 |
| Polarizability | 19.7±0.5 10-24cm3 |
| Surface Tension | 40.6±3.0 dyne/cm |
| Molar Volume | 165.2±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 285.0±8.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 52.4±3.0 kJ/mol |
| Flash Point: | 148.0±7.9 °C |
| Index of Refraction: | 1.515 |
| Molar Refractivity: | 49.8±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.47 |
| ACD/LogD (pH 5.5): | 2.09 |
| ACD/BCF (pH 5.5): | 22.74 |
| ACD/KOC (pH 5.5): | 325.66 |
| ACD/LogD (pH 7.4): | 2.09 |
| ACD/BCF (pH 7.4): | 22.74 |
| ACD/KOC (pH 7.4): | 325.66 |
| Polar Surface Area: | 53 Å2 |
| Polarizability: | 19.7±0.5 10-24cm3 |
| Surface Tension: | 40.6±3.0 dyne/cm |
| Molar Volume: | 165.2±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) = 1.66 Log Kow (Exper. database match) = 2.25 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 248.83 (Adapted Stein & Brown method) Melting Pt (deg C): -22.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000248 (Modified Grain method) MP (exp database): 141 deg C BP (exp database): 288 deg C VP (exp database): 1.00E-02 mm Hg at 25 deg C Subcooled liquid VP: 0.14 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): 561.1 log Kow used: 2.25 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 19 mg/L (25 deg C) Exper. Ref: BEMIS,AG ET AL (1982) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7459.3 mg/L Wat Sol (Exper. database match) = 19.00 Exper. Ref: BEMIS,AG ET AL (1982) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-007 atm-m3/mole Group Method: 6.14E-008 atm-m3/mole Exper Database: 1.34E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.129E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.25 (exp database) Log Kaw used: -2.261 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.511 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0035 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0505 (weeks ) Biowin4 (Primary Survey Model) : 4.0255 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8556 Biowin6 (MITI Non-Linear Model): 0.9114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6389 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): 18.7 Pa (0.14 mm Hg) Log Koa (Koawin est ): 4.511 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.61E-007 Octanol/air (Koa) model: 7.96E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.8E-006 Mackay model : 1.29E-005 Octanol/air (Koa) model: 6.37E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.5738 E-12 cm3/molecule-sec Half-Life = 18.642 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.33E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 36.33 Log Koc: 1.560 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.035E-001 L/mol-sec Kb Half-Life at pH 8: 26.433 days Kb Half-Life at pH 7: 264.327 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.033 (BCF = 10.78) log Kow used: 2.25 (expkow database) Volatilization from Water: Henry LC: 0.000134 atm-m3/mole (Henry experimental database) Half-Life from Model River: 7.511 hours Half-Life from Model Lake : 198.8 hours (8.283 days) Removal In Wastewater Treatment: Total removal: 8.69 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.34 percent Total to Air: 6.25 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 10.6 447 1000 Water 25.6 360 1000 Soil 63.7 720 1000 Sediment 0.123 3.24e+003 0 Persistence Time: 387 hr
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