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O,O-Dibutyl hydrogen phosphorodithioate
CCCCOP(=S)(OCCCC)S
InChI=1S/C8H19O2PS2/c1-3-5-7-9-11(12,13)10-8-6-4-2/h3-8H2,1-2H3,(H,12,13)
XPRULOZMJZDZEF-UHFFFAOYSA-N
CSID:32430, http://www.chemspider.com/Chemical-Structure.32430.html (accessed 10:03, Apr 23, 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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 301.29 (Adapted Stein & Brown method) Melting Pt (deg C): -18.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00182 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.671 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.0336 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Nearest analog analysis: pesticides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.699E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -1.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.538 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8490 Biowin2 (Non-Linear Model) : 0.9629 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2603 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0362 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2885 Biowin6 (MITI Non-Linear Model): 0.1354 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1974 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): 0.243 Pa (0.00182 mm Hg) Log Koa (Koawin est ): 5.538 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E-005 Octanol/air (Koa) model: 8.47E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000446 Mackay model : 0.000988 Octanol/air (Koa) model: 6.78E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.5599 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.216 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000717 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 412 Log Koc: 2.615 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 = 2.539 (BCF = 345.7) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 0.00115 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.381 hours Half-Life from Model Lake : 156.5 hours (6.521 days) Removal In Wastewater Treatment: Total removal: 55.96 percent Total biodegradation: 0.32 percent Total sludge adsorption: 35.65 percent Total to Air: 19.99 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.588 2.43 1000 Water 20.3 208 1000 Soil 76.6 416 1000 Sediment 2.58 1.87e+003 0 Persistence Time: 257 hr
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