5-Isothiocyanato-1-pentene
C=CCCCN=C=S
InChI=1S/C6H9NS/c1-2-3-4-5-7-6-8/h2H,1,3-5H2
DBISBKDNOKIADM-UHFFFAOYSA-N
CSID:78870, http://www.chemspider.com/Chemical-Structure.78870.html (accessed 15:46, Mar 29, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 179.31 (Adapted Stein & Brown method) Melting Pt (deg C): -15.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.998 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 201 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 160 mg/L (20 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 186.15 mg/L Wat Sol (Exper. database match) = 160.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.19E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.311E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -0.532 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.662 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6870 Biowin2 (Non-Linear Model) : 0.7689 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9181 (weeks ) Biowin4 (Primary Survey Model) : 3.6642 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5005 Biowin6 (MITI Non-Linear Model): 0.5566 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6935 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): 121 Pa (0.907 mm Hg) Log Koa (Koawin est ): 3.662 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.48E-008 Octanol/air (Koa) model: 1.13E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.96E-007 Mackay model : 1.98E-006 Octanol/air (Koa) model: 9.02E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.0107 E-12 cm3/molecule-sec Half-Life = 0.356 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.277 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): 1.44E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 40.23 Log Koc: 1.605 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 = 1.708 (BCF = 51.11) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 0.00719 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.243 hours Half-Life from Model Lake : 108.1 hours (4.505 days) Removal In Wastewater Treatment: Total removal: 74.71 percent Total biodegradation: 0.06 percent Total sludge adsorption: 4.22 percent Total to Air: 70.43 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.34 6.23 1000 Water 35.6 360 1000 Soil 60.3 720 1000 Sediment 0.76 3.24e+003 0 Persistence Time: 176 hr
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