Try beta.chemspider
- 1 of 1 defined stereocentres
(3S)-Tetrahydro-3-furanyl [3-({[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoyl}amino)benzyl]carbamate
COc1cc(ccc1c2cnco2)NC(=O)Nc3cccc(c3)CNC(=O)O[C@H]4CCOC4
InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)/t18-/m0/s1
JBPUGFODGPKTDW-SFHVURJKSA-N
CSID:135060, http://www.chemspider.com/Chemical-Structure.135060.html (accessed 05:48, Apr 25, 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.99 (Adapted Stein & Brown method) Melting Pt (deg C): 269.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.02E-014 (Modified Grain method) Subcooled liquid VP: 1.96E-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): 6.622 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.68468 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.83E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.614E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -22.396 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.136 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3962 Biowin2 (Non-Linear Model) : 0.0269 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0858 (months ) Biowin4 (Primary Survey Model) : 3.4559 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3904 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5095 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): 2.61E-009 Pa (1.96E-011 mm Hg) Log Koa (Koawin est ): 25.136 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15E+003 Octanol/air (Koa) model: 3.36E+012 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 = 231.0943 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.555 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 : 2.686E+004 Log Koc: 4.429 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.059E-005 L/mol-sec Kb Half-Life at pH 8: 1066.577 years Kb Half-Life at pH 7: 1.067E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.407 (BCF = 25.52) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 9.83E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.267E+021 hours (5.279E+019 days) Half-Life from Model Lake : 1.382E+022 hours (5.759E+020 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 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 4.5e-013 1.11 1000 Water 12.3 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 0.171 1.3e+004 0 Persistence Time: 2.54e+003 hr
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