3-(Hydroxymethyl)cyclohexanecarbaldehyde C8H14O2 structure – Flashcards
Flashcard maker : Lesly Lloyd
Molecular Formula | C8H14O2 |
Average mass | 142.196 Da |
Density | 1.1±0.1 g/cm3 |
Boiling Point | 241.0±13.0 °C at 760 mmHg |
Flash Point | 98.6±12.4 °C |
Molar Refractivity | 40.5±0.3 cm3 |
Polarizability | 16.1±0.5 10-24cm3 |
Surface Tension | 42.6±3.0 dyne/cm |
Molar Volume | 131.6±3.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.1±0.1 g/cm3 |
Boiling Point: | 241.0±13.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±1.1 mmHg at 25°C |
Enthalpy of Vaporization: | 55.5±6.0 kJ/mol |
Flash Point: | 98.6±12.4 °C |
Index of Refraction: | 1.528 |
Molar Refractivity: | 40.5±0.3 cm3 |
#H bond acceptors: | 2 |
#H bond donors: | 1 |
#Freely Rotating Bonds: | 2 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 0.56 |
ACD/LogD (pH 5.5): | 1.10 |
ACD/BCF (pH 5.5): | 4.05 |
ACD/KOC (pH 5.5): | 94.68 |
ACD/LogD (pH 7.4): | 1.10 |
ACD/BCF (pH 7.4): | 4.05 |
ACD/KOC (pH 7.4): | 94.68 |
Polar Surface Area: | 37 Å2 |
Polarizability: | 16.1±0.5 10-24cm3 |
Surface Tension: | 42.6±3.0 dyne/cm |
Molar Volume: | 131.6±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) = 1.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 250.88 (Adapted Stein & Brown method) Melting Pt (deg C): 22.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00307 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.322e+004 log Kow used: 1.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5568e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.99E-009 atm-m3/mole Group Method: 1.17E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.729E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.06 (KowWin est) Log Kaw used: -6.611 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.671 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1232 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0672 (weeks ) Biowin4 (Primary Survey Model) : 3.9687 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0148 Biowin6 (MITI Non-Linear Model): 0.9639 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7163 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): 0.399 Pa (0.00299 mm Hg) Log Koa (Koawin est ): 7.671 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.53E-006 Octanol/air (Koa) model: 1.15E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000272 Mackay model : 0.000602 Octanol/air (Koa) model: 0.00092 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.5191 E-12 cm3/molecule-sec Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.019 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000437 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.114 (BCF = 1.299) log Kow used: 1.06 (estimated) Volatilization from Water: Henry LC: 1.17E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.967E+005 hours (2.486E+004 days) Half-Life from Model Lake : 6.51E+006 hours (2.712E+005 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.0252 6.04 1000 Water 34.4 360 1000 Soil 65.5 720 1000 Sediment 0.0697 3.24e+003 0 Persistence Time: 600 hr
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