Try beta.chemspider
1,3-Diisothiocyanatopropane
C(CN=C=S)CN=C=S
InChI=1S/C5H6N2S2/c8-4-6-2-1-3-7-5-9/h1-3H2
HSFDFWROECINQQ-UHFFFAOYSA-N
CSID:110124, http://www.chemspider.com/Chemical-Structure.110124.html (accessed 20:30, 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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 252.72 (Adapted Stein & Brown method) Melting Pt (deg C): 48.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0141 (Modified Grain method) Subcooled liquid VP: 0.0231 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): 312.8 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 379.15 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.31E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.385E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -2.025 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.775 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6722 Biowin2 (Non-Linear Model) : 0.6817 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8495 (weeks ) Biowin4 (Primary Survey Model) : 3.6194 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3896 Biowin6 (MITI Non-Linear Model): 0.3200 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9141 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): 3.08 Pa (0.0231 mm Hg) Log Koa (Koawin est ): 4.775 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.74E-007 Octanol/air (Koa) model: 1.46E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.52E-005 Mackay model : 7.79E-005 Octanol/air (Koa) model: 1.17E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.7107 E-12 cm3/molecule-sec Half-Life = 2.882 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 34.590 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.65E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.892 Log Koc: 0.770 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 = 1.417 (BCF = 26.13) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 0.000231 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.472 hours Half-Life from Model Lake : 154.3 hours (6.428 days) Removal In Wastewater Treatment: Total removal: 13.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.69 percent Total to Air: 9.68 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.06 69.2 1000 Water 21.6 360 1000 Soil 72.2 720 1000 Sediment 0.229 3.24e+003 0 Persistence Time: 394 hr
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