Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
N-{2-Methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)vinyl]phenyl}-L-serinamide
COc1ccc(cc1NC(=O)[C@H](CO)N)/C=C\c2cc(c(c(c2)OC)OC)OC
InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1
IXWNTLSTOZFSCM-YVACAVLKSA-N
CSID:5293602, http://www.chemspider.com/Chemical-Structure.5293602.html (accessed 13:24, Apr 23, 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) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.31 (Adapted Stein & Brown method) Melting Pt (deg C): 254.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.26E-016 (Modified Grain method) Subcooled liquid VP: 2.96E-013 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): 142.8 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1223.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.434E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -20.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.690 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6063 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2075 (months ) Biowin4 (Primary Survey Model) : 3.9537 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6707 Biowin6 (MITI Non-Linear Model): 0.2439 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2080 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): 3.95E-011 Pa (2.96E-013 mm Hg) Log Koa (Koawin est ): 21.690 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.6E+004 Octanol/air (Koa) model: 1.2E+009 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 = 310.2513 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 317.8513 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 24.822 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 24.229 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 130.971 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 65.486 Min (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 : 3390 Log Koc: 3.530 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 = -0.163 (BCF = 0.6866) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 1.73E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.789E+018 hours (2.829E+017 days) Half-Life from Model Lake : 7.406E+019 hours (3.086E+018 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 8.07e-009 0.6 1000 Water 33.7 1.44e+003 1000 Soil 66.2 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.52e+003 hr
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