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- Double-bond stereo
1-[(1E)-1-Hexen-1-yloxy]nonyl [(4-methylphenyl)sulfonyl]carbamate
O=S(=O)(c1ccc(cc1)C)NC(=O)OC(O/C=C/CCCC)CCCCCCCC
InChI=1S/C23H37NO5S/c1-4-6-8-10-11-12-14-22(28-19-13-9-7-5-2)29-23(25)24-30(26,27)21-17-15-20(3)16-18-21/h13,15-19,22H,4-12,14H2,1-3H3,(H,24,25)/b19-13+
RQXIWIDDYYEUQV-CPNJWEJPSA-N
CSID:8224421, http://www.chemspider.com/Chemical-Structure.8224421.html (accessed 00:37, Apr 26, 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) = 6.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.46 (Adapted Stein & Brown method) Melting Pt (deg C): 223.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.6E-011 (Modified Grain method) Subcooled liquid VP: 7.39E-009 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): 0.002486 log Kow used: 6.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010146 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.303E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.84 (KowWin est) Log Kaw used: -6.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4624 Biowin2 (Non-Linear Model) : 0.0833 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7408 (weeks-months) Biowin4 (Primary Survey Model) : 3.6733 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0632 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0223 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): 9.85E-007 Pa (7.39E-009 mm Hg) Log Koa (Koawin est ): 13.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.04 Octanol/air (Koa) model: 2.82 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.7846 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 170.6646 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.798 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.752 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.843750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec [Trans-] Half-Life = 9.672 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 4.836 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.211E+005 Log Koc: 5.083 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.631E+007 L/mol-sec Kb Half-Life at pH 8: 0.019 seconds Kb Half-Life at pH 7: 0.191 seconds Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.068 (BCF = 1171) log Kow used: 6.84 (estimated) Volatilization from Water: Henry LC: 1.47E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.351E+004 hours (3480 days) Half-Life from Model Lake : 9.112E+005 hours (3.797E+004 days) Removal In Wastewater Treatment: Total removal: 93.76 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.98 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 0.0202 1.37 1000 Water 2.24 900 1000 Soil 30.1 1.8e+003 1000 Sediment 67.6 8.1e+003 0 Persistence Time: 3.02e+003 hr
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