Try beta.chemspider
Methyl 2-amino-4-(4-cyclohexylphenyl)-5-methyl-3-thiophenecarboxylate
Cc1c(c(c(s1)N)C(=O)OC)c2ccc(cc2)C3CCCCC3
InChI=1S/C19H23NO2S/c1-12-16(17(18(20)23-12)19(21)22-2)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h8-11,13H,3-7,20H2,1-2H3
JEELCXOZKKIIHR-UHFFFAOYSA-N
CSID:2037156, http://www.chemspider.com/Chemical-Structure.2037156.html (accessed 06:09, Jun 13, 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) = 5.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.79 (Adapted Stein & Brown method) Melting Pt (deg C): 197.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-009 (Modified Grain method) Subcooled liquid VP: 1.67E-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): 0.08151 log Kow used: 5.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1476 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.362E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.86 (KowWin est) Log Kaw used: -7.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.195 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6405 Biowin2 (Non-Linear Model) : 0.8398 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3267 (weeks-months) Biowin4 (Primary Survey Model) : 3.3559 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0817 Biowin6 (MITI Non-Linear Model): 0.0289 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7844 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): 2.23E-005 Pa (1.67E-007 mm Hg) Log Koa (Koawin est ): 13.195 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.135 Octanol/air (Koa) model: 3.85 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.83 Mackay model : 0.915 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.3539 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.610 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.797E+004 Log Koc: 4.447 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.812 (BCF = 6485) log Kow used: 5.86 (estimated) Volatilization from Water: Henry LC: 1.13E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.405E+005 hours (3.919E+004 days) Half-Life from Model Lake : 1.026E+007 hours (4.275E+005 days) Removal In Wastewater Treatment: Total removal: 91.45 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.69 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 0.0146 1.22 1000 Water 4.36 900 1000 Soil 43.4 1.8e+003 1000 Sediment 52.2 8.1e+003 0 Persistence Time: 2.61e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight