- 3 of 3 defined stereocentres
(2S,5R,6R)-N-[3-(Dimethylamino)propyl]-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)Cc3ccccc3)C(=O)NCCCN(C)C)C
InChI=1S/C21H30N4O3S/c1-21(2)17(18(27)22-11-8-12-24(3)4)25-19(28)16(20(25)29-21)23-15(26)13-14-9-6-5-7-10-14/h5-7,9-10,16-17,20H,8,11-13H2,1-4H3,(H,22,27)(H,23,26)/t16-,17+,20-/m1/s1
VLBRNOPWGXMNBE-FUHIMQAGSA-N
CSID:114349, http://www.chemspider.com/Chemical-Structure.114349.html (accessed 03:48, Sep 22, 2023)
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) = -0.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.00 (Adapted Stein & Brown method) Melting Pt (deg C): 287.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-015 (Modified Grain method) Subcooled liquid VP: 1.94E-012 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): 206.2 log Kow used: -0.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6826e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.56E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.383E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.30 (KowWin est) Log Kaw used: -16.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.429 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9723 Biowin2 (Non-Linear Model) : 0.9726 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5918 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3551 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0022 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7794 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): 2.59E-010 Pa (1.94E-012 mm Hg) Log Koa (Koawin est ): 16.429 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.16E+004 Octanol/air (Koa) model: 6.59E+003 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 = 160.0269 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.802 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 : 2.617E+005 Log Koc: 5.418 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: -0.30 (estimated) Volatilization from Water: Henry LC: 4.56E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.627E+015 hours (1.095E+014 days) Half-Life from Model Lake : 2.866E+016 hours (1.194E+015 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 3.92e-006 1.6 1000 Water 53.6 4.32e+003 1000 Soil 46.3 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.52e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight