Try beta.chemspider
N-[(3-Cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamothioyl]nicotinamide
c1cc(cnc1)C(=O)NC(=S)Nc2c(c3c(s2)CCCCCC3)C#N
InChI=1S/C18H18N4OS2/c19-10-14-13-7-3-1-2-4-8-15(13)25-17(14)22-18(24)21-16(23)12-6-5-9-20-11-12/h5-6,9,11H,1-4,7-8H2,(H2,21,22,23,24)
KPRHCFAEFBACQA-UHFFFAOYSA-N
CSID:1482533, http://www.chemspider.com/Chemical-Structure.1482533.html (accessed 02:00, Jul 4, 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) = 3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.60 (Adapted Stein & Brown method) Melting Pt (deg C): 256.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.24E-013 (Modified Grain method) Subcooled liquid VP: 1.08E-010 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): 6.223 log Kow used: 3.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 303.32 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.97E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.538E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (KowWin est) Log Kaw used: -11.436 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.486 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1439 Biowin2 (Non-Linear Model) : 0.9978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9755 (months ) Biowin4 (Primary Survey Model) : 3.6401 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0526 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7604 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): 1.44E-008 Pa (1.08E-010 mm Hg) Log Koa (Koawin est ): 14.486 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 208 Octanol/air (Koa) model: 75.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 180.9631 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.709 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.402500 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.715 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6010 Log Koc: 3.779 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 = 1.652 (BCF = 44.88) log Kow used: 3.05 (estimated) Volatilization from Water: Henry LC: 8.97E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.256E+010 hours (5.235E+008 days) Half-Life from Model Lake : 1.371E+011 hours (5.711E+009 days) Removal In Wastewater Treatment: Total removal: 6.14 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 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 0.00532 1.03 1000 Water 11.4 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 0.322 1.3e+004 0 Persistence Time: 2.39e+003 hr
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