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- 6 of 6 defined stereocentres
(1S,2S,3R,4S)-3-({(1S)-1-[(2S)-Tetrahydro-2-furanyl]ethyl}carbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
C[C@@H]([C@@H]1CCCO1)NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-]
InChI=1S/C15H23NO4/c1-8(11-3-2-6-20-11)16-14(17)12-9-4-5-10(7-9)13(12)15(18)19/h8-13H,2-7H2,1H3,(H,16,17)(H,18,19)/p-1/t8-,9-,10-,11-,12+,13-/m0/s1
TYKUYFVDUMUBAA-RJRAAQABSA-M
CSID:10070077, http://www.chemspider.com/Chemical-Structure.10070077.html (accessed 17:08, Jun 11, 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) = 1.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.60 (Adapted Stein & Brown method) Melting Pt (deg C): 190.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.28E-009 (Modified Grain method) Subcooled liquid VP: 4E-007 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): 699.6 log Kow used: 1.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37113 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.92E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.852E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.58 (KowWin est) Log Kaw used: -13.795 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.375 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5491 Biowin2 (Non-Linear Model) : 0.2532 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8791 (weeks ) Biowin4 (Primary Survey Model) : 4.0231 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3147 Biowin6 (MITI Non-Linear Model): 0.0478 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5705 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): 5.33E-005 Pa (4E-007 mm Hg) Log Koa (Koawin est ): 15.375 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0562 Octanol/air (Koa) model: 582 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.67 Mackay model : 0.818 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.8222 E-12 cm3/molecule-sec Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.576 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.744 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 58.07 Log Koc: 1.764 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: 1.58 (estimated) Volatilization from Water: Henry LC: 3.92E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.505E+012 hours (1.044E+011 days) Half-Life from Model Lake : 2.733E+013 hours (1.139E+012 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 3.1e-008 5.15 1000 Water 28.1 360 1000 Soil 71.9 720 1000 Sediment 0.0698 3.24e+003 0 Persistence Time: 661 hr
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