Try beta.chemspider
- 5 of 5 defined stereocentres
(9S)-10-Methoxy-9-methyl-9-{2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylenedecahydro-1-naphthalenyl]ethyl}-7,8,9,10-tetrahydro[1,4]diazepino[1,2,3-gh]purine
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC[C@]3(CCn4cnc5c4c(ncn5)N3OC)C)CCCC2=C)C
InChI=1S/C26H39N5O/c1-18-8-7-9-20-25(18,4)11-10-19(2)26(20,5)13-12-24(3)14-15-30-17-29-22-21(30)23(28-16-27-22)31(24)32-6/h16-17,19-20H,1,7-15H2,2-6H3/t19-,20+,24+,25+,26+/m1/s1
DKZOPFDEEROAIQ-IDSXKDCHSA-N
CSID:556863, http://www.chemspider.com/Chemical-Structure.556863.html (accessed 16:11, May 21, 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) = 7.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.68 (Adapted Stein & Brown method) Melting Pt (deg C): 239.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.43E-012 (Modified Grain method) Subcooled liquid VP: 9.24E-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): 2.208e-005 log Kow used: 7.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1259 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.155E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.96 (KowWin est) Log Kaw used: -8.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.963 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0126 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5957 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7560 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0943 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6116 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): 1.23E-007 Pa (9.24E-010 mm Hg) Log Koa (Koawin est ): 15.963 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 24.4 Octanol/air (Koa) model: 2.25E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 270.8277 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.435 Min 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 : 4.63E+006 Log Koc: 6.666 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 = 3.496 (BCF = 3134) log Kow used: 7.96 (estimated) Volatilization from Water: Henry LC: 2.43E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.04E+006 hours (2.1E+005 days) Half-Life from Model Lake : 5.499E+007 hours (2.291E+006 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00384 0.912 1000 Water 0.752 4.32e+003 1000 Soil 40.1 8.64e+003 1000 Sediment 59.2 3.89e+004 0 Persistence Time: 1.08e+004 hr
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