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- Double-bond stereo
(1E)-1-Isothiocyanato-1-butene
CC/C=C/N=C=S
InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h3-4H,2H2,1H3/b4-3+
XDDPFUCCKIMFOG-ONEGZZNKSA-N
CSID:4944094, http://www.chemspider.com/Chemical-Structure.4944094.html (accessed 17:01, Apr 24, 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) = 2.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 166.28 (Adapted Stein & Brown method) Melting Pt (deg C): -26.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 693.6 log Kow used: 2.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1219.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.015E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.56 (KowWin est) Log Kaw used: -0.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.895 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8021 Biowin2 (Non-Linear Model) : 0.9625 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2474 (weeks ) Biowin4 (Primary Survey Model) : 3.9535 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4376 Biowin6 (MITI Non-Linear Model): 0.4413 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3177 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): 227 Pa (1.7 mm Hg) Log Koa (Koawin est ): 2.895 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E-008 Octanol/air (Koa) model: 1.93E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.78E-007 Mackay model : 1.06E-006 Octanol/air (Koa) model: 1.54E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.9413 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 39.5013 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.673 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.249 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 7.68E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 21.81 Log Koc: 1.339 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 = 1.270 (BCF = 18.61) log Kow used: 2.56 (estimated) Volatilization from Water: Henry LC: 0.0113 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.141 hours Half-Life from Model Lake : 101.6 hours (4.235 days) Removal In Wastewater Treatment: Total removal: 81.71 percent Total biodegradation: 0.04 percent Total sludge adsorption: 1.48 percent Total to Air: 80.20 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.96 6.38 1000 Water 65.1 360 1000 Soil 27.5 720 1000 Sediment 0.5 3.24e+003 0 Persistence Time: 95.9 hr
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