Try beta.chemspider
- 3 of 3 defined stereocentres
(4aS,6R,8aS)-11-Methyl-3-[(triisopropylsilyl)oxy]-5,6,9,10,11,12-hexahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-ol
O(c2c1O[C@H]4C[C@@H](O)/C=C\[C@@]43c1c(cc2)CN(C)CC3)[Si](C(C)C)(C(C)C)C(C)C
InChI=1S/C25H39NO3Si/c1-16(2)30(17(3)4,18(5)6)29-21-9-8-19-15-26(7)13-12-25-11-10-20(27)14-22(25)28-24(21)23(19)25/h8-11,16-18,20,22,27H,12-15H2,1-7H3/t20-,22-,25-/m0/s1
AYCBJHYGMSOHML-XTJBDQBJSA-N
CSID:8021253, http://www.chemspider.com/Chemical-Structure.8021253.html (accessed 01:49, Jul 6, 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) = 6.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.21 (Adapted Stein & Brown method) Melting Pt (deg C): 198.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-011 (Modified Grain method) Subcooled liquid VP: 1.61E-009 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): 0.0321 log Kow used: 6.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.74519 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.245E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.79 (KowWin est) Log Kaw used: -9.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.055 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4444 Biowin2 (Non-Linear Model) : 0.0248 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8846 (months ) Biowin4 (Primary Survey Model) : 2.9929 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3190 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9432 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): 2.15E-007 Pa (1.61E-009 mm Hg) Log Koa (Koawin est ): 16.055 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14 Octanol/air (Koa) model: 2.79E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 228.6666 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.561 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.915E+005 Log Koc: 5.593 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 = 4.532 (BCF = 3.402e+004) log Kow used: 6.79 (estimated) Volatilization from Water: Henry LC: 1.33E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.125E+007 hours (3.802E+006 days) Half-Life from Model Lake : 9.955E+008 hours (4.148E+007 days) Removal In Wastewater Treatment: Total removal: 93.73 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.95 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 0.00718 1.07 1000 Water 1.58 1.44e+003 1000 Soil 35.6 2.88e+003 1000 Sediment 62.8 1.3e+004 0 Persistence Time: 4.94e+003 hr
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