Try beta.chemspider
- Double-bond stereo
- 5 of 6 defined stereocentres
(7beta,17R,19E)-1,2-Didehydro-2,7-dihydro-7,17-cyclosarpagan-17-yl acetate
C/C=C\1/CN2[C@H]3C[C@@H]1C4[C@@H]2C[C@]5([C@@H]4OC(=O)C)C3=Nc6c5cccc6
InChI=1S/C21H22N2O2/c1-3-12-10-23-16-8-13(12)18-17(23)9-21(20(18)25-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13-,16-,17-,18?,20+,21+/m0/s1
CLDVMRAEPFQOSD-WEOXKLFPSA-N
CSID:4445243, http://www.chemspider.com/Chemical-Structure.4445243.html (accessed 13:20, Jun 14, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.65 (Adapted Stein & Brown method) Melting Pt (deg C): 175.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.66E-008 (Modified Grain method) Subcooled liquid VP: 2.75E-006 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): 30.58 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3827 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 : 3.52E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.102E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -7.842 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3733 Biowin2 (Non-Linear Model) : 0.1670 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1334 (months ) Biowin4 (Primary Survey Model) : 3.1528 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2050 Biowin6 (MITI Non-Linear Model): 0.0108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1783 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): 0.000367 Pa (2.75E-006 mm Hg) Log Koa (Koawin est ): 11.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00818 Octanol/air (Koa) model: 0.167 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.228 Mackay model : 0.396 Octanol/air (Koa) model: 0.93 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.2819 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.837 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): 0.312 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.045E+004 Log Koc: 4.703 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec Kb Half-Life at pH 8: 84.020 days Kb Half-Life at pH 7: 2.300 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.373 (BCF = 236.1) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 3.52E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.042E+006 hours (1.267E+005 days) Half-Life from Model Lake : 3.318E+007 hours (1.383E+006 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 0.00194 0.463 1000 Water 9.23 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 2.7 1.3e+004 0 Persistence Time: 2.63e+003 hr
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