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- Non-standard isotope
Cycloheptane(~13~C)carboxylic acid
C1CCCC(CC1)C(=O)O
InChI=1S/C8H14O2/c9-8(10)7-5-3-1-2-4-6-7/h7H,1-6H2,(H,9,10)/i8+1
VZFUCHSFHOYXIS-VJJZLTLGSA-N
CSID:8662366, http://www.chemspider.com/Chemical-Structure.8662366.html (accessed 07:19, Jun 17, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 254.46 (Adapted Stein & Brown method) Melting Pt (deg C): 53.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00922 (Modified Grain method) BP (exp database): 259 deg C Subcooled liquid VP: 0.0167 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): 753.2 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11732 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-006 atm-m3/mole Group Method: 4.15E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.290E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -4.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.118 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7525 Biowin2 (Non-Linear Model) : 0.8365 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2495 (weeks ) Biowin4 (Primary Survey Model) : 4.0281 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6011 Biowin6 (MITI Non-Linear Model): 0.6995 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3422 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): 2.23 Pa (0.0167 mm Hg) Log Koa (Koawin est ): 7.118 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35E-006 Octanol/air (Koa) model: 3.22E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.87E-005 Mackay model : 0.000108 Octanol/air (Koa) model: 0.000258 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.1996 E-12 cm3/molecule-sec Half-Life = 0.955 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.460 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.82E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.73 Log Koc: 1.427 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: 2.85 (estimated) Volatilization from Water: Henry LC: 4.15E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1684 hours (70.15 days) Half-Life from Model Lake : 1.847E+004 hours (769.4 days) Removal In Wastewater Treatment: Total removal: 4.62 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.42 22.9 1000 Water 24 360 1000 Soil 74.3 720 1000 Sediment 0.305 3.24e+003 0 Persistence Time: 503 hr
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