Try beta.chemspider
- 3 of 3 defined stereocentres
(9S,12S,15S)-9-Amino-12-(2-amino-2-oxoethyl)-4-methoxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxylic acid
COc1ccc2cc1Oc3ccc(cc3)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C2)N)CC(=O)N)C(=O)O
InChI=1S/C23H26N4O7/c1-33-18-7-4-13-8-15(24)21(29)26-16(11-20(25)28)22(30)27-17(23(31)32)9-12-2-5-14(6-3-12)34-19(18)10-13/h2-7,10,15-17H,8-9,11,24H2,1H3,(H2,25,28)(H,26,29)(H,27,30)(H,31,32)/t15-,16-,17-/m0/s1
GDRXSYCFWCIGRB-ULQDDVLXSA-N
CSID:115505, http://www.chemspider.com/Chemical-Structure.115505.html (accessed 04:40, Apr 27, 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) = -0.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 871.13 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.99E-022 (Modified Grain method) Subcooled liquid VP: 3.58E-018 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): 13.02 log Kow used: -0.58 (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: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.324E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.58 (KowWin est) Log Kaw used: -25.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.779 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.7537 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1199 (months ) Biowin4 (Primary Survey Model) : 4.2313 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3305 Biowin6 (MITI Non-Linear Model): 0.0140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9943 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): 4.77E-016 Pa (3.58E-018 mm Hg) Log Koa (Koawin est ): 24.779 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.28E+009 Octanol/air (Koa) model: 1.48E+012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.3130 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.049 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.668E+004 Log Koc: 4.824 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: -0.58 (estimated) Volatilization from Water: Henry LC: 1.07E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.187E+024 hours (4.945E+022 days) Half-Life from Model Lake : 1.295E+025 hours (5.395E+023 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 9.82e-009 2.1 1000 Water 49.3 1.44e+003 1000 Soil 50.6 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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