Try beta.chemspider
2-(4,5-Dichloro-2-isothiocyanatophenyl)-N-methyl-N-[2-(1-pyrrolidinyl)cyclohexyl]acetamide
CN(C1CCCCC1N2CCCC2)C(=O)Cc3cc(c(cc3N=C=S)Cl)Cl
InChI=1S/C20H25Cl2N3OS/c1-24(18-6-2-3-7-19(18)25-8-4-5-9-25)20(26)11-14-10-15(21)16(22)12-17(14)23-13-27/h10,12,18-19H,2-9,11H2,1H3
SPEPFQRDPVNKTR-UHFFFAOYSA-N
CSID:19982363, http://www.chemspider.com/Chemical-Structure.19982363.html (accessed 07:35, May 13, 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) = 6.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.24 (Adapted Stein & Brown method) Melting Pt (deg C): 222.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.56E-011 (Modified Grain method) Subcooled liquid VP: 8.41E-009 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): 0.01243 log Kow used: 6.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4193 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.961E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.12 (KowWin est) Log Kaw used: -11.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.123 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2393 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4598 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7508 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3584 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8846 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): 1.12E-006 Pa (8.41E-009 mm Hg) Log Koa (Koawin est ): 17.123 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.68 Octanol/air (Koa) model: 3.26E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.8155 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.892 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4088 Log Koc: 3.612 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 = 4.013 (BCF = 1.03e+004) log Kow used: 6.12 (estimated) Volatilization from Water: Henry LC: 2.43E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.975E+009 hours (2.073E+008 days) Half-Life from Model Lake : 5.428E+010 hours (2.262E+009 days) Removal In Wastewater Treatment: Total removal: 92.60 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.83 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.84e-005 1.78 1000 Water 1.07 4.32e+003 1000 Soil 59 8.64e+003 1000 Sediment 40 3.89e+004 0 Persistence Time: 1.33e+004 hr
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