Try beta.chemspider
- Double-bond stereo
(2E)-N-(Isopropylcarbamothioyl)-3-(2-methoxyphenyl)acrylamide
CC(C)NC(=S)NC(=O)/C=C/c1ccccc1OC
InChI=1S/C14H18N2O2S/c1-10(2)15-14(19)16-13(17)9-8-11-6-4-5-7-12(11)18-3/h4-10H,1-3H3,(H2,15,16,17,19)/b9-8+
SVPKXVLGWNEAIV-CMDGGOBGSA-N
CSID:1404779, http://www.chemspider.com/Chemical-Structure.1404779.html (accessed 03:42, May 8, 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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.16 (Adapted Stein & Brown method) Melting Pt (deg C): 186.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-008 (Modified Grain method) Subcooled liquid VP: 6.48E-007 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): 73.87 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.896 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.77E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.495E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -9.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.696 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1672 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4175 (weeks-months) Biowin4 (Primary Survey Model) : 3.9341 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3283 Biowin6 (MITI Non-Linear Model): 0.1279 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0550 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): 8.64E-005 Pa (6.48E-007 mm Hg) Log Koa (Koawin est ): 12.696 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0347 Octanol/air (Koa) model: 1.22 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.556 Mackay model : 0.735 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.6633 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 130.3233 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.005 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.985 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.646 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 553.4 Log Koc: 2.743 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 = 1.415 (BCF = 25.99) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 2.77E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.527E+008 hours (1.469E+007 days) Half-Life from Model Lake : 3.847E+009 hours (1.603E+008 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 5.95e-005 1.87 1000 Water 14.1 900 1000 Soil 85.7 1.8e+003 1000 Sediment 0.187 8.1e+003 0 Persistence Time: 1.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight