Try beta.chemspider
- Double-bond stereo
- 3 of 6 defined stereocentres
Methyl (19Z)-17-hydroxy-2,7-dihydrosarpagan-16-carboxylate
C/C=C/1\CN2[C@H]3C[C@@H]1C([C@@H]2CC4C3Nc5c4cccc5)(CO)C(=O)OC
InChI=1S/C21H26N2O3/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/h3-7,14-15,17-19,22,24H,8-11H2,1-2H3/b12-3+/t14?,15-,17-,18-,19?,21?/m0/s1
OFQWNEQERHWDMW-MHZKAKLGSA-N
CSID:4911195, http://www.chemspider.com/Chemical-Structure.4911195.html (accessed 01:10, Apr 30, 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) = 2.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.65 (Adapted Stein & Brown method) Melting Pt (deg C): 198.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-011 (Modified Grain method) Subcooled liquid VP: 1.45E-009 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): 952.2 log Kow used: 2.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1126.5 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 : 1.00E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.048E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (KowWin est) Log Kaw used: -14.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.488 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3434 Biowin2 (Non-Linear Model) : 0.1088 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0393 (months ) Biowin4 (Primary Survey Model) : 3.0764 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1761 Biowin6 (MITI Non-Linear Model): 0.0111 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4182 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): 1.93E-007 Pa (1.45E-009 mm Hg) Log Koa (Koawin est ): 16.488 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.5 Octanol/air (Koa) model: 7.55E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 237.1344 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.541 Hrs 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1770 Log Koc: 3.248 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 = 0.268 (BCF = 1.853) log Kow used: 2.10 (estimated) Volatilization from Water: Henry LC: 1E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.102E+013 hours (4.593E+011 days) Half-Life from Model Lake : 1.202E+014 hours (5.01E+012 days) Removal In Wastewater Treatment: Total removal: 2.35 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.25 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 5.5e-007 0.402 1000 Water 21.1 1.44e+003 1000 Soil 78.8 2.88e+003 1000 Sediment 0.0945 1.3e+004 0 Persistence Time: 1.99e+003 hr
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