Adipate C6H8O4 structure – Flashcards
Flashcard maker : Ashlynn Thompson
| Molecular Formula | C6H8O4 |
| Average mass | 144.126 Da |
| Density | |
| Boiling Point | 338.5±15.0 °C at 760 mmHg |
| Flash Point | 196.1±0.0 °C |
| Molar Refractivity | |
| Polarizability | |
| Surface Tension | |
| Molar Volume |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | |
| Boiling Point: | 338.5±15.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 64.0±6.0 kJ/mol |
| Flash Point: | 196.1±0.0 °C |
| Index of Refraction: | |
| Molar Refractivity: | |
| #H bond acceptors: | 4 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.08 |
| ACD/LogD (pH 5.5): | -1.50 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -4.48 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 80 Å2 |
| Polarizability: | |
| Surface Tension: | |
| Molar Volume: |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.23 Log Kow (Exper. database match) = 0.08 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 310.29 (Adapted Stein & Brown method) Melting Pt (deg C): 101.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-005 (Modified Grain method) MP (exp database): 153.2 deg C BP (exp database): 337.5 deg C VP (exp database): 3.18E-07 mm Hg at 25 deg C Subcooled liquid VP: 5.89E-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): 1.673e+005 log Kow used: 0.08 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 3.08e+004 mg/L (34 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42286 mg/L Wat Sol (Exper. database match) = 30800.00 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 : 9.53E-012 atm-m3/mole Group Method: 8.10E-013 atm-m3/mole Exper Database: 4.71E-12 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.471E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.08 (exp database) Log Kaw used: -9.715 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.795 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8234 Biowin2 (Non-Linear Model) : 0.9020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.6054 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4080 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8374 Biowin6 (MITI Non-Linear Model): 0.9084 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3136 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): 0.000785 Pa (5.89E-006 mm Hg) Log Koa (Koawin est ): 9.795 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00382 Octanol/air (Koa) model: 0.00153 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.121 Mackay model : 0.234 Octanol/air (Koa) model: 0.109 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.5893 E-12 cm3/molecule-sec Half-Life = 1.914 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.964 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.178 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 21.48 Log Koc: 1.332 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: 0.08 (expkow database) Volatilization from Water: Henry LC: 4.71E-012 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.503E+008 hours (6.261E+006 days) Half-Life from Model Lake : 1.639E+009 hours (6.831E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000167 45.9 1000 Water 34 208 1000 Soil 66 416 1000 Sediment 0.0594 1.87e+003 0 Persistence Time: 389 hr
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