- 4 of 4 defined stereocentres
(1S,8S,10S,12R)-4',4',11,11,14-Pentamethyl-4'H,15H-spiro[3,14-diazatetracyclo[6.5.2.0~1,10~.0~3,8~]pentadecane-12,8'-[1,4]dioxepino[2,3-g]indole]-9',15(10'H)-dione
O=C2Nc1c7O\C=C/C(Oc7ccc1[C@]26C[C@@]45N(C(=O)[C@@]3(N(CCCC3)C4)C[C@H]5C6(C)C)C)(C)C
InChI=1S/C28H35N3O4/c1-24(2)11-13-34-21-18(35-24)9-8-17-20(21)29-22(32)28(17)15-27-16-31-12-7-6-10-26(31,23(33)30(27)5)14-19(27)25(28,3)4/h8-9,11,13,19H,6-7,10,12,14-16H2,1-5H3,(H,29,32)/t19-,26-,27+,28+/m0/s1
KYKUTNUWXQVSSU-ZALBMCOMSA-N
CSID:9158840, http://www.chemspider.com/Chemical-Structure.9158840.html (accessed 15:14, Mar 28, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.13 (Adapted Stein & Brown method) Melting Pt (deg C): 278.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.05E-015 (Modified Grain method) Subcooled liquid VP: 5.78E-012 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): 9.086 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6342.9 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 : 6.93E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.259E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -12.548 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.938 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8792 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.7026 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4948 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0220 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -5.0528 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): 7.71E-010 Pa (5.78E-012 mm Hg) Log Koa (Koawin est ): 14.938 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.89E+003 Octanol/air (Koa) model: 213 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 = 330.1046 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.329 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.860000 E-17 cm3/molecule-sec Half-Life = 0.616 Days (at 7E11 mol/cm3) Half-Life = 14.787 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 : 1.886E+004 Log Koc: 4.276 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 = 1.139 (BCF = 13.77) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 6.93E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.846E+011 hours (7.693E+009 days) Half-Life from Model Lake : 2.014E+012 hours (8.393E+010 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 0.00455 0.739 1000 Water 15.5 4.32e+003 1000 Soil 84.4 8.64e+003 1000 Sediment 0.114 3.89e+004 0 Persistence Time: 3.44e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight