- 5 of 5 defined stereocentres
(1R,4R,5S)-4-(2-Chloroethyl)-1-[(S)-(1S)-2-cyclohexen-1-yl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
C[C@]12[C@H](C(=O)N[C@]1(C(=O)O2)[C@H]([C@H]3CCCC=C3)O)CCCl
InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,11+,14+,15+/m1/s1
NGWSFRIPKNWYAO-SHTIJGAHSA-N
CSID:9522473, http://www.chemspider.com/Chemical-Structure.9522473.html (accessed 12:14, Mar 29, 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) = 0.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.38 (Adapted Stein & Brown method) Melting Pt (deg C): 216.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.66E-013 (Modified Grain method) Subcooled liquid VP: 9.65E-011 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): 2840 log Kow used: 0.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4692.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.259E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.65 (KowWin est) Log Kaw used: -12.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.753 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6620 Biowin2 (Non-Linear Model) : 0.7581 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1543 (months ) Biowin4 (Primary Survey Model) : 3.5514 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6915 Biowin6 (MITI Non-Linear Model): 0.3205 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7319 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): 1.29E-008 Pa (9.65E-011 mm Hg) Log Koa (Koawin est ): 12.753 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 233 Octanol/air (Koa) model: 1.39 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.5465 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.555 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs 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 : 144.9 Log Koc: 2.161 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: 0.65 (estimated) Volatilization from Water: Henry LC: 1.93E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.374E+010 hours (2.239E+009 days) Half-Life from Model Lake : 5.862E+011 hours (2.443E+010 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.00269 0.954 1000 Water 46.7 1.44e+003 1000 Soil 53.2 2.88e+003 1000 Sediment 0.0949 1.3e+004 0 Persistence Time: 1.19e+003 hr
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