- Double-bond stereo
- 4 of 4 defined stereocentres
Methyl (15alpha,16R,19Z)-17-hydroxysarpagan-16-carboxylate
C/C=C/1\CN2[C@H]3Cc4c5ccccc5[nH]c4[C@@H]2C[C@H]1[C@@]3(CO)C(=O)OC
InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3+/t15-,17+,18+,21-/m1/s1
RCEFXZXHYFOPIE-XQPIWWOXSA-N
CSID:4952806, http://www.chemspider.com/Chemical-Structure.4952806.html (accessed 12:46, Mar 29, 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) = 1.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.31 (Adapted Stein & Brown method) Melting Pt (deg C): 213.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-012 (Modified Grain method) Subcooled liquid VP: 1.7E-010 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): 2402 log Kow used: 1.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 189.67 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 : 3.01E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.263E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.65 (KowWin est) Log Kaw used: -14.910 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.560 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5781 Biowin2 (Non-Linear Model) : 0.4582 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1787 (months ) Biowin4 (Primary Survey Model) : 3.1877 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2395 Biowin6 (MITI Non-Linear Model): 0.0352 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1066 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): 2.27E-008 Pa (1.7E-010 mm Hg) Log Koa (Koawin est ): 16.560 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 132 Octanol/air (Koa) model: 8.91E+003 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 = 361.0850 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.328 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.41E+004 Log Koc: 4.149 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.077E-008 L/mol-sec Kb Half-Life at pH 8: 1.058E+006 years Kb Half-Life at pH 7: 1.058E+007 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.083 (BCF = 0.8254) log Kow used: 1.65 (estimated) Volatilization from Water: Henry LC: 3.01E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.652E+013 hours (1.522E+012 days) Half-Life from Model Lake : 3.984E+014 hours (1.66E+013 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 1.89e-006 0.337 1000 Water 31.2 1.44e+003 1000 Soil 68.7 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.59e+003 hr
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