Try beta.chemspider
- Double-bond stereo
4-(4-Morpholinylcarbonothioyl)phenyl (2E)-3-phenylacrylate
c1ccc(cc1)/C=C/C(=O)Oc2ccc(cc2)C(=S)N3CCOCC3
InChI=1S/C20H19NO3S/c22-19(11-6-16-4-2-1-3-5-16)24-18-9-7-17(8-10-18)20(25)21-12-14-23-15-13-21/h1-11H,12-15H2/b11-6+
MCZKHHQZYRGRIZ-IZZDOVSWSA-N
CSID:938249, http://www.chemspider.com/Chemical-Structure.938249.html (accessed 05:51, May 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.33 (Adapted Stein & Brown method) Melting Pt (deg C): 195.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-009 (Modified Grain method) Subcooled liquid VP: 1.62E-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): 56.45 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 93.114 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.68E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.175E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -9.823 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.373 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7443 Biowin2 (Non-Linear Model) : 0.9581 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5175 (weeks-months) Biowin4 (Primary Survey Model) : 3.7674 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2977 Biowin6 (MITI Non-Linear Model): 0.0856 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0850 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): 2.16E-005 Pa (1.62E-007 mm Hg) Log Koa (Koawin est ): 13.373 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.139 Octanol/air (Koa) model: 5.79 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.834 Mackay model : 0.917 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 165.5475 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 168.2075 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.775 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.763 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): 0.876 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1583 Log Koc: 3.199 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.951E-002 L/mol-sec Kb Half-Life at pH 8: 100.898 days Kb Half-Life at pH 7: 2.762 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.030 (BCF = 107.1) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 3.68E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.991E+008 hours (1.246E+007 days) Half-Life from Model Lake : 3.263E+009 hours (1.36E+008 days) Removal In Wastewater Treatment: Total removal: 14.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 0.000219 1.46 1000 Water 11.6 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.942 8.1e+003 0 Persistence Time: 1.84e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight