Try beta.chemspider
- Double-bond stereo
Methyl 5-(diethylcarbamoyl)-4-methyl-2-({(2E)-3-[4-(2-methyl-2-propanyl)phenyl]-2-propenoyl}amino)-3-thiophenecarboxylate
CCN(CC)C(=O)c1c(c(c(s1)NC(=O)/C=C/c2ccc(cc2)C(C)(C)C)C(=O)OC)C
InChI=1S/C25H32N2O4S/c1-8-27(9-2)23(29)21-16(3)20(24(30)31-7)22(32-21)26-19(28)15-12-17-10-13-18(14-11-17)25(4,5)6/h10-15H,8-9H2,1-7H3,(H,26,28)/b15-12+
VLQXETTUKOMBNZ-NTCAYCPXSA-N
CSID:4781570, http://www.chemspider.com/Chemical-Structure.4781570.html (accessed 08:52, Jul 6, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.52 (Adapted Stein & Brown method) Melting Pt (deg C): 268.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.48E-014 (Modified Grain method) Subcooled liquid VP: 2.14E-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): 0.08618 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21103 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.04E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.123E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -12.483 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.393 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9954 Biowin2 (Non-Linear Model) : 0.9922 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9350 (months ) Biowin4 (Primary Survey Model) : 3.6068 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2064 Biowin6 (MITI Non-Linear Model): 0.0145 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7880 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): 2.85E-009 Pa (2.14E-011 mm Hg) Log Koa (Koawin est ): 17.393 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05E+003 Octanol/air (Koa) model: 6.07E+004 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 = 82.2384 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 84.8984 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.561 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.512 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.852E+004 Log Koc: 4.268 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 = 3.083 (BCF = 1211) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 8.04E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.556E+011 hours (6.484E+009 days) Half-Life from Model Lake : 1.698E+012 hours (7.073E+010 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.00239 2.79 1000 Water 6.61 1.44e+003 1000 Soil 76.8 2.88e+003 1000 Sediment 16.6 1.3e+004 0 Persistence Time: 3.32e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight