Try beta.chemspider
2,3-Nonadecanediol
CCCCCCCCCCCCCCCCC(C(C)O)O
InChI=1S/C19H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18(2)20/h18-21H,3-17H2,1-2H3
XKYJAMINAMRZMB-UHFFFAOYSA-N
CSID:492269, http://www.chemspider.com/Chemical-Structure.492269.html (accessed 06:10, Jun 1, 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) = 7.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 388.23 (Adapted Stein & Brown method) Melting Pt (deg C): 117.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-008 (Modified Grain method) Subcooled liquid VP: 1.78E-007 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): 0.01277 log Kow used: 7.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14952 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-005 atm-m3/mole Group Method: 5.48E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.658E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.00 (KowWin est) Log Kaw used: -3.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.179 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0304 Biowin2 (Non-Linear Model) : 0.9438 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1533 (weeks ) Biowin4 (Primary Survey Model) : 3.9421 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7811 Biowin6 (MITI Non-Linear Model): 0.8947 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6829 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): 2.37E-005 Pa (1.78E-007 mm Hg) Log Koa (Koawin est ): 10.179 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.126 Octanol/air (Koa) model: 0.00371 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.82 Mackay model : 0.91 Octanol/air (Koa) model: 0.229 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.1703 E-12 cm3/molecule-sec Half-Life = 0.266 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.195 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.865 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 995.6 Log Koc: 2.998 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 = 3.307 (BCF = 2028) log Kow used: 7.00 (estimated) Volatilization from Water: Henry LC: 1.62E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 64.42 hours (2.684 days) Half-Life from Model Lake : 848.1 hours (35.34 days) Removal In Wastewater Treatment: Total removal: 93.85 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.07 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 0.184 6.39 1000 Water 4.04 360 1000 Soil 31.8 720 1000 Sediment 64 3.24e+003 0 Persistence Time: 1.26e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight