4-Isothiocyanato-1-butene
C=CCCN=C=S
InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2
SKIHGKNFJKJXPX-UHFFFAOYSA-N
CSID:69373, http://www.chemspider.com/Chemical-Structure.69373.html (accessed 12:32, Jun 9, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 158.03 (Adapted Stein & Brown method) Melting Pt (deg C): -27.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 594.3 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 460 mg/L (20 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 570.34 mg/L Wat Sol (Exper. database match) = 460.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.42E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.916E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -0.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.294 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6937 Biowin2 (Non-Linear Model) : 0.8024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9491 (weeks ) Biowin4 (Primary Survey Model) : 3.6844 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4928 Biowin6 (MITI Non-Linear Model): 0.5505 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6675 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): 335 Pa (2.51 mm Hg) Log Koa (Koawin est ): 3.294 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.96E-009 Octanol/air (Koa) model: 4.83E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.24E-007 Mackay model : 7.17E-007 Octanol/air (Koa) model: 3.86E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.5976 E-12 cm3/molecule-sec Half-Life = 0.374 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.488 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 5.2E-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 = 1.330 (BCF = 21.4) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 0.00542 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.201 hours Half-Life from Model Lake : 102.3 hours (4.263 days) Removal In Wastewater Treatment: Total removal: 68.65 percent Total biodegradation: 0.05 percent Total sludge adsorption: 1.97 percent Total to Air: 66.63 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.06 6.45 1000 Water 49.5 360 1000 Soil 45 720 1000 Sediment 0.434 3.24e+003 0 Persistence Time: 128 hr
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