Try beta.chemspider
Ethyl 2-amino-4-(4-cyclohexylphenyl)-3-thiophenecarboxylate
CCOC(=O)c1c(csc1N)c2ccc(cc2)C3CCCCC3
InChI=1S/C19H23NO2S/c1-2-22-19(21)17-16(12-23-18(17)20)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h8-13H,2-7,20H2,1H3
ALZUZJDASXBUEH-UHFFFAOYSA-N
CSID:1620152, http://www.chemspider.com/Chemical-Structure.1620152.html (accessed 05:31, Jun 1, 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) = 5.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.79 (Adapted Stein & Brown method) Melting Pt (deg C): 194.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.74E-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): 0.09104 log Kow used: 5.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1172 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 : 1.36E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.305E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.80 (KowWin est) Log Kaw used: -7.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.055 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5858 Biowin2 (Non-Linear Model) : 0.7465 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4015 (weeks-months) Biowin4 (Primary Survey Model) : 3.4245 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0978 Biowin6 (MITI Non-Linear Model): 0.0366 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4820 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 ): 13.055 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.135 Octanol/air (Koa) model: 2.79 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.83 Mackay model : 0.915 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.5064 E-12 cm3/molecule-sec Half-Life = 0.436 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.237 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 : 3.12E+004 Log Koc: 4.494 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.769 (BCF = 5870) log Kow used: 5.80 (estimated) Volatilization from Water: Henry LC: 1.36E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.814E+005 hours (3.256E+004 days) Half-Life from Model Lake : 8.525E+006 hours (3.552E+005 days) Removal In Wastewater Treatment: Total removal: 91.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.32 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 0.0343 10.5 1000 Water 4.2 900 1000 Soil 50 1.8e+003 1000 Sediment 45.7 8.1e+003 0 Persistence Time: 2.93e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight