Try beta.chemspider
- 5 of 5 defined stereocentres
(3aR,5S,5aR,8aS,8bR)-2,2,7,7-Tetramethyl-N-[(1-pentyl-1H-benzimidazol-2-yl)methyl]tetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-carboxamide
CCCCCn1c2ccccc2nc1CNC(=O)[C@@H]3[C@H]4[C@@H]([C@@H]5[C@H](O3)OC(O5)(C)C)OC(O4)(C)C
InChI=1S/C25H35N3O6/c1-6-7-10-13-28-16-12-9-8-11-15(16)27-17(28)14-26-22(29)20-18-19(32-24(2,3)31-18)21-23(30-20)34-25(4,5)33-21/h8-9,11-12,18-21,23H,6-7,10,13-14H2,1-5H3,(H,26,29)/t18-,19+,20+,21-,23-/m1/s1
XPBUROMIJTVLJO-DLBZZEGUSA-N
CSID:11882524, http://www.chemspider.com/Chemical-Structure.11882524.html (accessed 16:17, Jul 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) = 4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.45 (Adapted Stein & Brown method) Melting Pt (deg C): 285.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.12E-015 (Modified Grain method) Subcooled liquid VP: 2.41E-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): 0.2793 log Kow used: 4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.146 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.10E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.961E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (KowWin est) Log Kaw used: -18.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.087 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2640 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9292 (months ) Biowin4 (Primary Survey Model) : 3.2834 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1884 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4899 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): 3.21E-010 Pa (2.41E-012 mm Hg) Log Koa (Koawin est ): 23.087 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.34E+003 Octanol/air (Koa) model: 3E+010 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 = 181.7333 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.706 Hrs 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 : 10.02 Log Koc: 1.001 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 = 2.526 (BCF = 335.6) log Kow used: 4.19 (estimated) Volatilization from Water: Henry LC: 3.1E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.11E+017 hours (1.713E+016 days) Half-Life from Model Lake : 4.484E+018 hours (1.868E+017 days) Removal In Wastewater Treatment: Total removal: 39.41 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.02 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 1.08e-008 1.41 1000 Water 8.23 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 3.91 1.3e+004 0 Persistence Time: 2.97e+003 hr
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