- Double-bond stereo
- 4 of 4 defined stereocentres
Methyl (19E)-sarpagan-17-oate
O=C(OC)[C@@H]4[C@@H]5\C(=C/C)CN3[C@H](c2nc1ccccc1c2C[C@H]34)C5
InChI=1S/C20H22N2O2/c1-3-11-10-22-16-9-14-12-6-4-5-7-15(12)21-19(14)17(22)8-13(11)18(16)20(23)24-2/h3-7,13,16-18,21H,8-10H2,1-2H3/b11-3-/t13-,16-,17-,18+/m0/s1
VXRAIAAMNNTQES-ZXUZAAEDSA-N
CSID:9579378, http://www.chemspider.com/Chemical-Structure.9579378.html (accessed 20:34, Apr 18, 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) = 2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.37 (Adapted Stein & Brown method) Melting Pt (deg C): 190.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.94E-009 (Modified Grain method) Subcooled liquid VP: 4.29E-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): 497.5 log Kow used: 2.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.9596 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.20E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.771E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.66 (KowWin est) Log Kaw used: -10.596 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.256 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6176 Biowin2 (Non-Linear Model) : 0.7035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2972 (weeks-months) Biowin4 (Primary Survey Model) : 3.2550 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0631 Biowin6 (MITI Non-Linear Model): 0.0121 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8917 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): 5.72E-005 Pa (4.29E-007 mm Hg) Log Koa (Koawin est ): 13.256 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0524 Octanol/air (Koa) model: 4.43 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.655 Mackay model : 0.808 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 357.8340 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.521 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.731 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.499E+005 Log Koc: 5.176 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.146E-006 L/mol-sec Kb Half-Life at pH 8: 6980.589 years Kb Half-Life at pH 7: 6.981E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.345 (BCF = 22.15) log Kow used: 2.66 (estimated) Volatilization from Water: Henry LC: 6.2E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.696E+009 hours (7.065E+007 days) Half-Life from Model Lake : 1.85E+010 hours (7.707E+008 days) Removal In Wastewater Treatment: Total removal: 3.64 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.54 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 1.8e-005 0.338 1000 Water 14.7 900 1000 Soil 85.1 1.8e+003 1000 Sediment 0.163 8.1e+003 0 Persistence Time: 1.7e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight