Try beta.chemspider
- Double-bond stereo
O-[(9E)-9-Octadecen-1-yl] dihydrogen phosphorothioate
CCCCCCCC/C=C/CCCCCCCCOP(=S)(O)O
InChI=1S/C18H37O3PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22(19,20)23/h9-10H,2-8,11-18H2,1H3,(H2,19,20,23)/b10-9+
DSGBMMNDXFQXBM-MDZDMXLPSA-N
CSID:9648819, http://www.chemspider.com/Chemical-Structure.9648819.html (accessed 15:46, 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) = 9.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.65 (Adapted Stein & Brown method) Melting Pt (deg C): 87.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.68E-011 (Modified Grain method) Subcooled liquid VP: 3.06E-010 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): 7.243e-005 log Kow used: 9.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.569e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.086E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.19 (KowWin est) Log Kaw used: -5.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.492 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6824 Biowin2 (Non-Linear Model) : 0.4197 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6920 (weeks-months) Biowin4 (Primary Survey Model) : 3.5909 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3817 Biowin6 (MITI Non-Linear Model): 0.1856 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6816 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): 4.08E-008 Pa (3.06E-010 mm Hg) Log Koa (Koawin est ): 14.492 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 73.5 Octanol/air (Koa) model: 76.2 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 = 152.3881 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 159.9881 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.842 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.802 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 1.742E+005 Log Koc: 5.241 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: 9.19 (estimated) Volatilization from Water: Henry LC: 1.22E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9165 hours (381.9 days) Half-Life from Model Lake : 1.001E+005 hours (4172 days) Removal In Wastewater Treatment: Total removal: 94.03 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 0.0137 0.938 1000 Water 1.89 900 1000 Soil 28.6 1.8e+003 1000 Sediment 69.5 8.1e+003 0 Persistence Time: 3.13e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight