- Double-bond stereo
N-{4-Chloro-3-[(E)-{[(2-methyl-2-propanyl)oxy]imino}methyl]phenyl}-2-methyl-3-furancarbothioamide
CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)/C=N/OC(C)(C)C
InChI=1S/C17H19ClN2O2S/c1-11-14(7-8-21-11)16(23)20-13-5-6-15(18)12(9-13)10-19-22-17(2,3)4/h5-10H,1-4H3,(H,20,23)/b19-10+
PLGIIOKXCKDKEU-VXLYETTFSA-N
CSID:7832704, http://www.chemspider.com/Chemical-Structure.7832704.html (accessed 03:35, Dec 8, 2023)
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) = 5.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.63 (Adapted Stein & Brown method) Melting Pt (deg C): 171.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.05E-008 (Modified Grain method) Subcooled liquid VP: 1.66E-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): 0.2416 log Kow used: 5.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12789 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.76E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.650E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.16 (KowWin est) Log Kaw used: -6.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.606 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4790 Biowin2 (Non-Linear Model) : 0.0799 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8760 (months ) Biowin4 (Primary Survey Model) : 3.1596 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0572 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5228 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): 0.000221 Pa (1.66E-006 mm Hg) Log Koa (Koawin est ): 11.606 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0136 Octanol/air (Koa) model: 0.0991 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.329 Mackay model : 0.52 Octanol/air (Koa) model: 0.888 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.5059 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.907 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.424 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.934E+004 Log Koc: 4.467 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 = 3.271 (BCF = 1865) log Kow used: 5.16 (estimated) Volatilization from Water: Henry LC: 8.76E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.252E+005 hours (5216 days) Half-Life from Model Lake : 1.366E+006 hours (5.691E+004 days) Removal In Wastewater Treatment: Total removal: 82.17 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.46 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 0.0206 1.81 1000 Water 6.84 1.44e+003 1000 Soil 63.7 2.88e+003 1000 Sediment 29.5 1.3e+004 0 Persistence Time: 2.8e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight