Try beta.chemspider
10-Hydroxy-4-hentriacontanone
O=C(CCC)CCCCCC(O)CCCCCCCCCCCCCCCCCCCCC
InChI=1S/C31H62O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-28-31(33)29-25-22-24-27-30(32)26-4-2/h31,33H,3-29H2,1-2H3
YYMDYQRVMDHIKC-UHFFFAOYSA-N
CSID:9480833, http://www.chemspider.com/Chemical-Structure.9480833.html (accessed 00:53, 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) = 11.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.43 (Adapted Stein & Brown method) Melting Pt (deg C): 203.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.15E-013 (Modified Grain method) Subcooled liquid VP: 5.46E-011 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): 2.227e-007 log Kow used: 11.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6684e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.05E-006 atm-m3/mole Group Method: 1.20E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.972E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.98 (KowWin est) Log Kaw used: -3.685 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.665 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7993 Biowin2 (Non-Linear Model) : 0.2475 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6033 (weeks-months) Biowin4 (Primary Survey Model) : 3.5505 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8866 Biowin6 (MITI Non-Linear Model): 0.9185 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6360 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.28E-009 Pa (5.46E-011 mm Hg) Log Koa (Koawin est ): 15.665 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 412 Octanol/air (Koa) model: 1.14E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.8293 E-12 cm3/molecule-sec Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.430 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.959E+006 Log Koc: 6.471 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: 11.98 (estimated) Volatilization from Water: Henry LC: 1.2E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 107.6 hours (4.484 days) Half-Life from Model Lake : 1355 hours (56.47 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.056 4.86 1000 Water 1.84 900 1000 Soil 30.5 1.8e+003 1000 Sediment 67.6 8.1e+003 0 Persistence Time: 3.26e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight