Try beta.chemspider
(4-Hexyl-5-oxotetrahydro-2-furanyl)methyl carbamimidothioate
[H]/N=C(\N)/SCC1CC(C(=O)O1)CCCCCC
InChI=1S/C12H22N2O2S/c1-2-3-4-5-6-9-7-10(16-11(9)15)8-17-12(13)14/h9-10H,2-8H2,1H3,(H3,13,14)
HEQZDVJWAHZGMY-UHFFFAOYSA-N
CSID:3044297, http://www.chemspider.com/Chemical-Structure.3044297.html (accessed 06:11, Jul 8, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.12 (Adapted Stein & Brown method) Melting Pt (deg C): 148.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-007 (Modified Grain method) Subcooled liquid VP: 4.71E-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): 195.2 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 173.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.46E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.546E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -8.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.388 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9071 Biowin2 (Non-Linear Model) : 0.9948 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0667 (weeks ) Biowin4 (Primary Survey Model) : 3.9730 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6287 Biowin6 (MITI Non-Linear Model): 0.5217 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7255 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): 0.000628 Pa (4.71E-006 mm Hg) Log Koa (Koawin est ): 11.388 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00478 Octanol/air (Koa) model: 0.06 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.147 Mackay model : 0.276 Octanol/air (Koa) model: 0.828 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.1212 E-12 cm3/molecule-sec Half-Life = 0.248 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.977 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.212 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3261 Log Koc: 3.513 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 = 1.137 (BCF = 13.69) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 2.46E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.826E+007 hours (1.594E+006 days) Half-Life from Model Lake : 4.173E+008 hours (1.739E+007 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 0.000543 5.95 1000 Water 19.3 360 1000 Soil 80.5 720 1000 Sediment 0.114 3.24e+003 0 Persistence Time: 745 hr
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