Try beta.chemspider
Isothiocyanatocyclopropane
C1CC1N=C=S
InChI=1S/C4H5NS/c6-3-5-4-1-2-4/h4H,1-2H2
JGFBQFKZKSSODQ-UHFFFAOYSA-N
CSID:83478, http://www.chemspider.com/Chemical-Structure.83478.html (accessed 21:12, May 21, 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) = 2.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 141.36 (Adapted Stein & Brown method) Melting Pt (deg C): -28.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.97 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1907 log Kow used: 2.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2666.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.42E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.084E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (KowWin est) Log Kaw used: -1.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.105 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7003 Biowin2 (Non-Linear Model) : 0.8321 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9801 (weeks ) Biowin4 (Primary Survey Model) : 3.7047 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4691 Biowin6 (MITI Non-Linear Model): 0.5017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6355 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): 732 Pa (5.49 mm Hg) Log Koa (Koawin est ): 3.105 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.1E-009 Octanol/air (Koa) model: 3.13E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.48E-007 Mackay model : 3.28E-007 Octanol/air (Koa) model: 2.5E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.1152 E-12 cm3/molecule-sec Half-Life = 92.829 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.38E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.09 Log Koc: 1.082 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 = 0.914 (BCF = 8.205) log Kow used: 2.10 (estimated) Volatilization from Water: Henry LC: 0.00242 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.257 hours Half-Life from Model Lake : 97.21 hours (4.05 days) Removal In Wastewater Treatment: Total removal: 50.12 percent Total biodegradation: 0.06 percent Total sludge adsorption: 1.41 percent Total to Air: 48.65 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 40 2.23e+003 1000 Water 35.7 360 1000 Soil 24.1 720 1000 Sediment 0.141 3.24e+003 0 Persistence Time: 185 hr
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