Try beta.chemspider
- 4 of 4 defined stereocentres
2-(Dimethylamino)ethyl (3beta,19alpha,20alpha)-10,11-dimethoxy-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate
C[C@H]1[C@@H]2CN3CCc4c5cc(c(cc5[nH]c4[C@H]3C[C@@H]2C(=CO1)C(=O)OCCN(C)C)OC)OC
InChI=1S/C26H35N3O5/c1-15-19-13-29-7-6-16-18-11-23(31-4)24(32-5)12-21(18)27-25(16)22(29)10-17(19)20(14-34-15)26(30)33-9-8-28(2)3/h11-12,14-15,17,19,22,27H,6-10,13H2,1-5H3/t15-,17-,19-,22+/m0/s1
GKMCARMHFZCZDR-MNNBHYOVSA-N
CSID:64545, http://www.chemspider.com/Chemical-Structure.64545.html (accessed 17:56, Apr 25, 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) = 1.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.27 (Adapted Stein & Brown method) Melting Pt (deg C): 247.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-012 (Modified Grain method) Subcooled liquid VP: 3.44E-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): 515.2 log Kow used: 1.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 73.094 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.00E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.595E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.58 (KowWin est) Log Kaw used: -17.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.190 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2588 Biowin2 (Non-Linear Model) : 0.0846 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5923 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8992 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0357 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9836 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): 4.59E-008 Pa (3.44E-010 mm Hg) Log Koa (Koawin est ): 19.190 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 65.4 Octanol/air (Koa) model: 3.8E+006 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 = 395.6402 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.465 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs 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 : 5.518E+004 Log Koc: 4.742 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.590E-003 L/mol-sec Kb Half-Life at pH 8: 8.480 years Kb Half-Life at pH 7: 84.799 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.513 (BCF = 3.257) log Kow used: 1.58 (estimated) Volatilization from Water: Henry LC: 6E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.115E+016 hours (8.811E+014 days) Half-Life from Model Lake : 2.307E+017 hours (9.612E+015 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 1.62e-009 0.572 1000 Water 35.2 4.32e+003 1000 Soil 64.7 8.64e+003 1000 Sediment 0.0968 3.89e+004 0 Persistence Time: 2.17e+003 hr
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