Biphenyl dimethyl dicarboxylate C16H14O4 structure – Flashcards
Flashcard maker : Ethan Carter
| Molecular Formula | C16H14O4 |
| Average mass | 270.280 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 407.0±38.0 °C at 760 mmHg |
| Flash Point | 204.7±25.2 °C |
| Molar Refractivity | 74.4±0.3 cm3 |
| Polarizability | 29.5±0.5 10-24cm3 |
| Surface Tension | 43.0±3.0 dyne/cm |
| Molar Volume | 230.5±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: | 407.0±38.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 65.9±3.0 kJ/mol |
| Flash Point: | 204.7±25.2 °C |
| Index of Refraction: | 1.559 |
| Molar Refractivity: | 74.4±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.71 |
| ACD/LogD (pH 5.5): | 3.52 |
| ACD/BCF (pH 5.5): | 277.96 |
| ACD/KOC (pH 5.5): | 1954.39 |
| ACD/LogD (pH 7.4): | 3.52 |
| ACD/BCF (pH 7.4): | 277.96 |
| ACD/KOC (pH 7.4): | 1954.39 |
| Polar Surface Area: | 53 Å2 |
| Polarizability: | 29.5±0.5 10-24cm3 |
| Surface Tension: | 43.0±3.0 dyne/cm |
| Molar Volume: | 230.5±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) = 3.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.72 (Adapted Stein & Brown method) Melting Pt (deg C): 41.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.76E-005 (Modified Grain method) Subcooled liquid VP: 5.28E-005 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 21.53 log Kow used: 3.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.168 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-008 atm-m3/mole Group Method: 4.88E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.211E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.43 (KowWin est) Log Kaw used: -6.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.583 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9672 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8823 (weeks ) Biowin4 (Primary Survey Model) : 3.9157 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6621 Biowin6 (MITI Non-Linear Model): 0.6491 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2572 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): 0.00704 Pa (5.28E-005 mm Hg) Log Koa (Koawin est ): 9.583 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000426 Octanol/air (Koa) model: 0.00094 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0152 Mackay model : 0.033 Octanol/air (Koa) model: 0.0699 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.6118 E-12 cm3/molecule-sec Half-Life = 4.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 49.144 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0241 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1372 Log Koc: 3.137 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.618E-002 L/mol-sec Kb Half-Life at pH 8: 105.306 days Kb Half-Life at pH 7: 2.883 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.939 (BCF = 86.92) log Kow used: 3.43 (estimated) Volatilization from Water: Henry LC: 4.88E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.972E+005 hours (8219 days) Half-Life from Model Lake : 2.152E+006 hours (8.966E+004 days) Removal In Wastewater Treatment: Total removal: 11.53 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.36 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 0.0838 98.3 1000 Water 16.4 360 1000 Soil 82.9 720 1000 Sediment 0.631 3.24e+003 0 Persistence Time: 774 hr
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