Try beta.chemspider
- 5 of 5 defined stereocentres
(1R,14S,20R,21S,22R)-7,14-Diamino-21,22-dihydroxy-18,23-dioxa-17-thia-2,4,6,9,16-pentaazatetracyclo[18.2.1.0~2,10~.0~3,8~]tricosa-3,5,7,9-tetraen-15-one 17,17-dioxide
c1nc(c2c(n1)n3c(n2)CCC[C@@H](C(=O)NS(=O)(=O)OC[C@@H]4[C@H]([C@H]([C@H]3O4)O)O)N)N
InChI=1S/C15H21N7O7S/c16-6-2-1-3-8-20-9-12(17)18-5-19-13(9)22(8)15-11(24)10(23)7(29-15)4-28-30(26,27)21-14(6)25/h5-7,10-11,15,23-24H,1-4,16H2,(H,21,25)(H2,17,18,19)/t6-,7+,10+,11+,15+/m0/s1
HMWBLRCBQSIYHO-WERHYGNASA-N
CSID:20567498, http://www.chemspider.com/Chemical-Structure.20567498.html (accessed 18:45, May 10, 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) = -2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 791.08 (Adapted Stein & Brown method) Melting Pt (deg C): 348.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.81E-024 (Modified Grain method) Subcooled liquid VP: 1.39E-020 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): 1.293e+004 log Kow used: -2.58 (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 Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.22E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.268E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.58 (KowWin est) Log Kaw used: -28.881 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.301 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4813 Biowin2 (Non-Linear Model) : 0.0090 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3451 (weeks-months) Biowin4 (Primary Survey Model) : 3.3235 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3338 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3638 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): 1.85E-018 Pa (1.39E-020 mm Hg) Log Koa (Koawin est ): 26.301 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62E+012 Octanol/air (Koa) model: 4.91E+013 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 = 285.1932 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.003 Min 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 : 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: -2.58 (estimated) Volatilization from Water: Henry LC: 3.22E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.829E+027 hours (1.595E+026 days) Half-Life from Model Lake : 4.177E+028 hours (1.74E+027 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 9.13e-010 0.9 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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