- 6 of 6 defined stereocentres
(9S)-9-Methyl-9-{2-[(1aS,4aR,5S,6S,8aS)-1a,5,6-trimethyldecahydrocyclopropa[d]naphthalen-5-yl]ethyl}-7,8,9,10-tetrahydro[1,4]diazepino[1,2,3-gh]purine
C[C@H]1CC[C@@]23C[C@@]2(CCC[C@@H]3[C@@]1(C)CC[C@]4(CCN5C=NC6=C5C(=NC=N6)N4)C)C
InChI=1S/C25H37N5/c1-17-7-9-25-14-22(25,2)8-5-6-18(25)24(17,4)11-10-23(3)12-13-30-16-28-20-19(30)21(29-23)27-15-26-20/h15-18H,5-14H2,1-4H3,(H,26,27,29)/t17-,18+,22-,23-,24-,25-/m0/s1
OYPNTPXIXGAEFG-NDQMXJKWSA-N
CSID:9570590, http://www.chemspider.com/Chemical-Structure.9570590.html (accessed 22:19, Mar 28, 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) = 7.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.39 (Adapted Stein & Brown method) Melting Pt (deg C): 234.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.33E-012 (Modified Grain method) Subcooled liquid VP: 1.7E-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): 0.0002101 log Kow used: 7.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28121 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.382E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.03 (KowWin est) Log Kaw used: -9.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.109 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4160 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3150 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5375 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0881 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1170 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): 2.27E-007 Pa (1.7E-009 mm Hg) Log Koa (Koawin est ): 16.109 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.2 Octanol/air (Koa) model: 3.16E+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 = 214.0443 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.600 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.466E+006 Log Koc: 6.166 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 = 4.764 (BCF = 5.813e+004) log Kow used: 7.03 (estimated) Volatilization from Water: Henry LC: 2.04E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.794E+007 hours (2.414E+006 days) Half-Life from Model Lake : 6.321E+008 hours (2.634E+007 days) Removal In Wastewater Treatment: Total removal: 93.86 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 0.00383 1.2 1000 Water 0.787 4.32e+003 1000 Soil 44 8.64e+003 1000 Sediment 55.2 3.89e+004 0 Persistence Time: 1.14e+004 hr
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