Try beta.chemspider
- 3 of 3 defined stereocentres
(3S,11S,11aS)-8,11-Dihydroxy-3,7-dimethoxy-1,2,3,10,11,11a-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one
COc1cc2c(cc1O)N[C@H]([C@@H]3CC[C@@H](N3C2=O)OC)O
InChI=1S/C14H18N2O5/c1-20-11-5-7-8(6-10(11)17)15-13(18)9-3-4-12(21-2)16(9)14(7)19/h5-6,9,12-13,15,17-18H,3-4H2,1-2H3/t9-,12-,13-/m0/s1
XKTHCVPMSHHKSI-XDTLVQLUSA-N
CSID:116198, http://www.chemspider.com/Chemical-Structure.116198.html (accessed 17:45, Apr 26, 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) = -1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.53 (Adapted Stein & Brown method) Melting Pt (deg C): 204.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.03E-012 (Modified Grain method) Subcooled liquid VP: 6.35E-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): 2.199e+004 log Kow used: -1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.98E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.414E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.79 (KowWin est) Log Kaw used: -18.914 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.124 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6429 Biowin2 (Non-Linear Model) : 0.6128 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5092 (weeks-months) Biowin4 (Primary Survey Model) : 3.7567 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3216 Biowin6 (MITI Non-Linear Model): 0.0377 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3470 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): 8.47E-008 Pa (6.35E-010 mm Hg) Log Koa (Koawin est ): 17.124 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 35.4 Octanol/air (Koa) model: 3.27E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 333.3147 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.105 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: -1.79 (estimated) Volatilization from Water: Henry LC: 2.98E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.371E+017 hours (1.404E+016 days) Half-Life from Model Lake : 3.677E+018 hours (1.532E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 7.88e-011 0.77 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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