Try beta.chemspider
- Double-bond stereo
- 4 of 6 defined stereocentres
(4R,5S)-6-(1-Hydroxyethyl)-4-methyl-3-{[(3S,5S)-5-{(1E)-3-[(methylsulfonyl)amino]-1-propen-1-yl}-3-pyrrolidinyl]sulfanyl}-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
C[C@@H]1[C@@H]2C(C(=O)N2C(=C1S[C@H]3C[C@H](NC3)/C=C/CNS(=O)(=O)C)C(=O)O)C(C)O
InChI=1S/C18H27N3O6S2/c1-9-14-13(10(2)22)17(23)21(14)15(18(24)25)16(9)28-12-7-11(19-8-12)5-4-6-20-29(3,26)27/h4-5,9-14,19-20,22H,6-8H2,1-3H3,(H,24,25)/b5-4+/t9-,10?,11-,12+,13?,14-/m1/s1
UXCCOLVNQUBDAJ-FGQVXFQSSA-N
CSID:4946364, http://www.chemspider.com/Chemical-Structure.4946364.html (accessed 00:28, May 3, 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) = -0.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 692.79 (Adapted Stein & Brown method) Melting Pt (deg C): 335.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.87E-020 (Modified Grain method) Subcooled liquid VP: 1.61E-016 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): 489 log Kow used: -0.93 (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 : 1.87E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.839E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.93 (KowWin est) Log Kaw used: -23.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.187 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1308 Biowin2 (Non-Linear Model) : 0.9041 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7094 (weeks-months) Biowin4 (Primary Survey Model) : 3.9686 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0029 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1966 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): 2.15E-014 Pa (1.61E-016 mm Hg) Log Koa (Koawin est ): 22.187 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.4E+008 Octanol/air (Koa) model: 3.78E+009 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 = 275.9000 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 283.5000 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 27.913 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.164 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.650000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 33.650002 E-17 cm3/molecule-sec [Trans-] Half-Life = 61.923 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 49.041 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 106.2 Log Koc: 2.026 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: -0.93 (estimated) Volatilization from Water: Henry LC: 1.87E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.609E+021 hours (2.754E+020 days) Half-Life from Model Lake : 7.21E+022 hours (3.004E+021 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 4.15e-008 0.489 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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