Try beta.chemspider
8-{2-[(2-Pentylcyclopropyl)methyl]cyclopropyl}octanoic acid
CCCCCC1CC1CC2CC2CCCCCCCC(=O)O
InChI=1S/C20H36O2/c1-2-3-7-10-16-13-18(16)15-19-14-17(19)11-8-5-4-6-9-12-20(21)22/h16-19H,2-15H2,1H3,(H,21,22)
CONYTTFKIUJZOF-UHFFFAOYSA-N
CSID:8080372, http://www.chemspider.com/Chemical-Structure.8080372.html (accessed 11:47, Apr 25, 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) = 8.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.47 (Adapted Stein & Brown method) Melting Pt (deg C): 148.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.02E-007 (Modified Grain method) Subcooled liquid VP: 7.24E-006 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): 0.001795 log Kow used: 8.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0023879 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-005 atm-m3/mole Group Method: 4.06E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.091E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.41 (KowWin est) Log Kaw used: -3.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.555 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7818 Biowin2 (Non-Linear Model) : 0.7530 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1804 (weeks ) Biowin4 (Primary Survey Model) : 4.0573 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6581 Biowin6 (MITI Non-Linear Model): 0.4707 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8552 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): 0.000965 Pa (7.24E-006 mm Hg) Log Koa (Koawin est ): 11.555 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00311 Octanol/air (Koa) model: 0.0881 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.101 Mackay model : 0.199 Octanol/air (Koa) model: 0.876 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.1735 E-12 cm3/molecule-sec Half-Life = 0.623 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.474 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.15 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.656E+004 Log Koc: 4.563 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 = 1.000 (BCF = 10) log Kow used: 8.41 (estimated) Volatilization from Water: Henry LC: 4.06E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 255.1 hours (10.63 days) Half-Life from Model Lake : 2930 hours (122.1 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.429 14.9 1000 Water 3.7 360 1000 Soil 28.8 720 1000 Sediment 67 3.24e+003 0 Persistence Time: 1.27e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight