Try beta.chemspider
- Double-bond stereo
- 3 of 5 defined stereocentres
(12S,13S,16Z,17S)-3,4,6-Trimethoxy-16-(2-methoxyethylidene)-10-oxa-8,14-diazahexacyclo[11.6.1.0~1,9~.0~2,7~.0~12,17~.0~14,19~]icosa-2,4,6,8-tetraene
COC/C=C/1\CN2[C@H]3CC45C2C[C@H]1[C@@H]3COC4=Nc6c5c(c(cc6OC)OC)OC
InChI=1S/C23H28N2O5/c1-26-6-5-12-10-25-15-9-23-18(25)7-13(12)14(15)11-30-22(23)24-20-16(27-2)8-17(28-3)21(29-4)19(20)23/h5,8,13-15,18H,6-7,9-11H2,1-4H3/b12-5+/t13-,14+,15+,18?,23?/m1/s1
RIMDDIPKIZTBHU-KPDHXFAYSA-N
CSID:4945708, http://www.chemspider.com/Chemical-Structure.4945708.html (accessed 13:40, Apr 26, 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) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.06 (Adapted Stein & Brown method) Melting Pt (deg C): 205.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.59E-010 (Modified Grain method) Subcooled liquid VP: 6.93E-008 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): 1254 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.227 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.98E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.718E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -13.789 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.329 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2104 Biowin2 (Non-Linear Model) : 0.0299 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6377 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0328 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2491 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0797 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): 9.24E-006 Pa (6.93E-008 mm Hg) Log Koa (Koawin est ): 15.329 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.325 Octanol/air (Koa) model: 524 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.921 Mackay model : 0.963 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 368.0734 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.923 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): 0.942 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 694.3 Log Koc: 2.842 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.488 (BCF = 3.08) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 3.98E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.988E+012 hours (1.245E+011 days) Half-Life from Model Lake : 3.259E+013 hours (1.358E+012 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 4.7e-008 0.334 1000 Water 36.3 4.32e+003 1000 Soil 63.6 8.64e+003 1000 Sediment 0.0972 3.89e+004 0 Persistence Time: 2.12e+003 hr
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