Try beta.chemspider
- 6 of 6 defined stereocentres
(3R,4S,5S)-3-Methoxy-5-methyl-4-(methylamino)-1-{(1R,2R,4R)-1,7,7-trimethyl-2-[(trimethylsilyl)oxy]bicyclo[2.2.1]hept-2-yl}-1-heptanone
O=C([C@@]1(O[Si](C)(C)C)C[C@H]2CC[C@]1(C)C2(C)C)C[C@@H](OC)[C@@H](NC)[C@@H](C)CC
InChI=1S/C23H45NO3Si/c1-11-16(2)20(24-6)18(26-7)14-19(25)23(27-28(8,9)10)15-17-12-13-22(23,5)21(17,3)4/h16-18,20,24H,11-15H2,1-10H3/t16-,17+,18+,20-,22+,23-/m0/s1
NBGKLHLLTUTVHG-QPSGRQPQSA-N
CSID:9387135, http://www.chemspider.com/Chemical-Structure.9387135.html (accessed 11:28, Jun 29, 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) = 5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.36 (Adapted Stein & Brown method) Melting Pt (deg C): 150.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.38E-007 (Modified Grain method) Subcooled liquid VP: 1.02E-005 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): 1.003 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 301.98 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.78E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.906E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.18 (KowWin est) Log Kaw used: -6.944 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.124 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1869 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6463 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8047 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1348 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2003 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): 0.00136 Pa (1.02E-005 mm Hg) Log Koa (Koawin est ): 12.124 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00221 Octanol/air (Koa) model: 0.327 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0738 Mackay model : 0.15 Octanol/air (Koa) model: 0.963 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.5434 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.795 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.112 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.621E+004 Log Koc: 4.665 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 = 3.285 (BCF = 1929) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 2.78E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.273E+005 hours (1.781E+004 days) Half-Life from Model Lake : 4.662E+006 hours (1.942E+005 days) Removal In Wastewater Treatment: Total removal: 82.65 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.94 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 0.0031 1.59 1000 Water 2.9 4.32e+003 1000 Soil 76.3 8.64e+003 1000 Sediment 20.8 3.89e+004 0 Persistence Time: 8.58e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight