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N-Ethyl-1-(4-isothiocyanato-2-thienyl)cyclohexanamine
CCNC1(CCCCC1)c2cc(cs2)N=C=S
InChI=1S/C13H18N2S2/c1-2-15-13(6-4-3-5-7-13)12-8-11(9-17-12)14-10-16/h8-9,15H,2-7H2,1H3
IHSZKUSHJRNQBN-UHFFFAOYSA-N
CSID:166906, http://www.chemspider.com/Chemical-Structure.166906.html (accessed 14:39, 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) = 5.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.74 (Adapted Stein & Brown method) Melting Pt (deg C): 135.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.94E-006 (Modified Grain method) Subcooled liquid VP: 3.79E-005 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): 4.627 log Kow used: 5.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.765 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiocyanates Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.227E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.42 (KowWin est) Log Kaw used: -4.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.402 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5906 Biowin2 (Non-Linear Model) : 0.1998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4227 (weeks-months) Biowin4 (Primary Survey Model) : 3.3532 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1853 Biowin6 (MITI Non-Linear Model): 0.0400 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1654 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): 0.00505 Pa (3.79E-005 mm Hg) Log Koa (Koawin est ): 10.402 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000594 Octanol/air (Koa) model: 0.00619 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.021 Mackay model : 0.0453 Octanol/air (Koa) model: 0.331 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.1357 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.393 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0332 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 983.7 Log Koc: 2.993 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 = 3.470 (BCF = 2950) log Kow used: 5.42 (estimated) Volatilization from Water: Henry LC: 2.55E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3749 hours (156.2 days) Half-Life from Model Lake : 4.104E+004 hours (1710 days) Removal In Wastewater Treatment: Total removal: 87.19 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.45 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 0.0678 2.79 1000 Water 7.83 900 1000 Soil 49.2 1.8e+003 1000 Sediment 42.9 8.1e+003 0 Persistence Time: 1.82e+003 hr
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