Suberic acid C8H14O4 structure – Flashcards
Flashcard maker : Sean Mitchell
Contents
| Molecular Formula | C8H14O4 |
| Average mass | 174.194 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 361.2±25.0 °C at 760 mmHg |
| Flash Point | 186.5±19.7 °C |
| Molar Refractivity | 42.2±0.3 cm3 |
| Polarizability | 16.7±0.5 10-24cm3 |
| Surface Tension | 47.8±3.0 dyne/cm |
| Molar Volume | 149.8±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: | 361.2±25.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 66.7±6.0 kJ/mol |
| Flash Point: | 186.5±19.7 °C |
| Index of Refraction: | 1.476 |
| Molar Refractivity: | 42.2±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 7 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.80 |
| ACD/LogD (pH 5.5): | -0.64 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.97 |
| ACD/LogD (pH 7.4): | -3.65 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 75 Å2 |
| Polarizability: | 16.7±0.5 10-24cm3 |
| Surface Tension: | 47.8±3.0 dyne/cm |
| Molar Volume: | 149.8±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) = 1.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.56 (Adapted Stein & Brown method) Melting Pt (deg C): 119.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-005 (Modified Grain method) MP (exp database): 144 deg C BP (exp database): 345.5 deg C VP (exp database): 2.88E-07 mm Hg at 25 deg C Subcooled liquid VP: 4.33E-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): 1.35e+004 log Kow used: 1.21 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1.19e+004 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4250.3 mg/L Wat Sol (Exper. database match) = 11900.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-011 atm-m3/mole Group Method: 1.62E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.783E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.21 (KowWin est) Log Kaw used: -9.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.373 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8100 Biowin2 (Non-Linear Model) : 0.8607 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5434 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3676 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8527 Biowin6 (MITI Non-Linear Model): 0.9124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3656 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): 0.000577 Pa (4.33E-006 mm Hg) Log Koa (Koawin est ): 10.373 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0052 Octanol/air (Koa) model: 0.00579 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.158 Mackay model : 0.294 Octanol/air (Koa) model: 0.317 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.4154 E-12 cm3/molecule-sec Half-Life = 1.271 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.252 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.226 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 73.06 Log Koc: 1.864 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 = 0.500 (BCF = 3.162) log Kow used: 1.21 (estimated) Volatilization from Water: Henry LC: 1.62E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.77E+008 hours (1.988E+007 days) Half-Life from Model Lake : 5.204E+009 hours (2.168E+008 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 5.48e-005 30.5 1000 Water 29.6 208 1000 Soil 70.3 416 1000 Sediment 0.0587 1.87e+003 0 Persistence Time: 408 hr
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