Try beta.chemspider
- Double-bond stereo
- 2 of 3 defined stereocentres
[(2,2-Dimethylpropanoyl)oxy]methyl (5R,6R)-6-[(E)-(1-azepanylmethylene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CC1(C(N2[C@H](S1)[C@@H](C2=O)/N=C/N3CCCCCC3)C(=O)OCOC(=O)C(C)(C)C)C
InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/b22-12+/t14-,15?,17-/m1/s1
NPGNOVNWUSPMDP-LRKSUFLFSA-N
CSID:33356, http://www.chemspider.com/Chemical-Structure.33356.html (accessed 14:11, Jun 16, 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.65 (Adapted Stein & Brown method) Melting Pt (deg C): 215.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-009 (Modified Grain method) MP (exp database): 119 deg C Subcooled liquid VP: 1.98E-008 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): 3.046 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1711.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.386E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -12.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.280 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7289 Biowin2 (Non-Linear Model) : 0.9848 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0297 (months ) Biowin4 (Primary Survey Model) : 3.5700 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5102 Biowin6 (MITI Non-Linear Model): 0.1062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1960 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): 2.64E-006 Pa (1.98E-008 mm Hg) Log Koa (Koawin est ): 15.280 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14 Octanol/air (Koa) model: 468 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 167.7912 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.765 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.068E+004 Log Koc: 4.028 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.700E-001 L/mol-sec Kb Half-Life at pH 8: 14.073 days Kb Half-Life at pH 7: 140.726 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.784 (BCF = 60.85) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 2.18E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.631E+010 hours (2.346E+009 days) Half-Life from Model Lake : 6.143E+011 hours (2.559E+010 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 6.59e-007 1.53 1000 Water 9.83 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.43 1.3e+004 0 Persistence Time: 2.76e+003 hr
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