Try beta.chemspider
3,4,5-Trimethoxy-N-{[1-(1-pyrrolidinyl)-1-(2-thienyl)-2-propanyl]carbamothioyl}benzamide
CC(C(c1cccs1)N2CCCC2)NC(=S)NC(=O)c3cc(c(c(c3)OC)OC)OC
InChI=1S/C22H29N3O4S2/c1-14(19(18-8-7-11-31-18)25-9-5-6-10-25)23-22(30)24-21(26)15-12-16(27-2)20(29-4)17(13-15)28-3/h7-8,11-14,19H,5-6,9-10H2,1-4H3,(H2,23,24,26,30)
ZWMFFHVASFZAJB-UHFFFAOYSA-N
CSID:3246225, http://www.chemspider.com/Chemical-Structure.3246225.html (accessed 14:18, Jun 16, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.01 (Adapted Stein & Brown method) Melting Pt (deg C): 266.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.25E-014 (Modified Grain method) Subcooled liquid VP: 2.81E-011 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): 0.9832 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24724 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.878E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -16.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.872 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1376 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6371 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5331 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1482 Biowin6 (MITI Non-Linear Model): 0.0152 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2487 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): 3.75E-009 Pa (2.81E-011 mm Hg) Log Koa (Koawin est ): 19.872 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 801 Octanol/air (Koa) model: 1.83E+007 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 = 306.1022 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.159 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 3.189E+004 Log Koc: 4.504 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 = 2.090 (BCF = 123) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 1.37E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.202E+014 hours (3.834E+013 days) Half-Life from Model Lake : 1.004E+016 hours (4.183E+014 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 1.41e-007 0.839 1000 Water 4.56 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.694 3.89e+004 0 Persistence Time: 7.74e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight