Try beta.chemspider
2-{[(5-Iodo-2-furyl)methylene]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
c1cc(oc1C=Nc2c(c3c(s2)CCC3)C#N)I
InChI=1S/C13H9IN2OS/c14-12-5-4-8(17-12)7-16-13-10(6-15)9-2-1-3-11(9)18-13/h4-5,7H,1-3H2
HAXJYQINFSSZJT-UHFFFAOYSA-N
CSID:1071786, http://www.chemspider.com/Chemical-Structure.1071786.html (accessed 01:21, Apr 30, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.75 (Adapted Stein & Brown method) Melting Pt (deg C): 154.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-007 (Modified Grain method) Subcooled liquid VP: 6.02E-006 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): 1.105 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6223 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.06E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.249E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -5.606 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.546 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1748 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1811 (months ) Biowin4 (Primary Survey Model) : 3.0543 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7082 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3165 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): 0.000803 Pa (6.02E-006 mm Hg) Log Koa (Koawin est ): 9.546 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00374 Octanol/air (Koa) model: 0.000863 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.119 Mackay model : 0.23 Octanol/air (Koa) model: 0.0646 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.4481 E-12 cm3/molecule-sec Half-Life = 0.293 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.521 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.175 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.094E+004 Log Koc: 4.490 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 = 2.336 (BCF = 216.7) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 6.06E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.857E+004 hours (773.6 days) Half-Life from Model Lake : 2.027E+005 hours (8446 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 0.112 7.04 1000 Water 11.6 1.44e+003 1000 Soil 85.3 2.88e+003 1000 Sediment 3.01 1.3e+004 0 Persistence Time: 2e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight