Try beta.chemspider
- 5 of 6 defined stereocentres
1-[(2R,6S,14S,22S,25R)-25-(3,3-Dimethyl-2-oxiranyl)-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0~2,6~.0~6,22~.0~7,12~.0~14,22~.0~16,21~]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone
O=C(N2CC[C@@]37c8ccccc8N[C@H]6N(c1cccc4c1[C@]67CCN([C@H]23)[C@H]4C5OC5(C)C)C)C
InChI=1S/C28H32N4O2/c1-16(33)31-14-12-27-18-9-5-6-10-19(18)29-24-28(27)13-15-32(25(27)31)22(23-26(2,3)34-23)17-8-7-11-20(21(17)28)30(24)4/h5-11,22-25,29H,12-15H2,1-4H3/t22-,23?,24+,25+,27-,28-/m1/s1
QKUUVGNHUMKUAN-IONNMEBRSA-N
CSID:8429038, http://www.chemspider.com/Chemical-Structure.8429038.html (accessed 17:37, May 2, 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) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.12 (Adapted Stein & Brown method) Melting Pt (deg C): 245.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-012 (Modified Grain method) Subcooled liquid VP: 4.15E-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): 69.26 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.119 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.66E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.449E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -14.964 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.474 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8031 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8464 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2400 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4770 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.7342 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): 5.53E-008 Pa (4.15E-010 mm Hg) Log Koa (Koawin est ): 16.474 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 54.2 Octanol/air (Koa) model: 7.31E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 452.8610 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.005 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 2.874E+005 Log Koc: 5.459 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 4.260E-001 L/mol-sec Ka Half-Life at pH 7: 188.322 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.464 (BCF = 2.911) log Kow used: 1.51 (estimated) Volatilization from Water: Henry LC: 2.66E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.703E+013 hours (1.96E+012 days) Half-Life from Model Lake : 5.131E+014 hours (2.138E+013 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 6.16e-007 0.567 1000 Water 37.1 4.32e+003 1000 Soil 62.8 8.64e+003 1000 Sediment 0.0975 3.89e+004 0 Persistence Time: 2.08e+003 hr
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