Try beta.chemspider
- 2 of 2 defined stereocentres
2-Methyl-2-propanyl [(2S,3R)-4-{(cyclopropylmethyl)[(4-fluorophenyl)sulfonyl]amino}-3-hydroxy-1-phenyl-2-butanyl]carbamate
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](CN(CC2CC2)S(=O)(=O)c3ccc(cc3)F)O
InChI=1S/C25H33FN2O5S/c1-25(2,3)33-24(30)27-22(15-18-7-5-4-6-8-18)23(29)17-28(16-19-9-10-19)34(31,32)21-13-11-20(26)12-14-21/h4-8,11-14,19,22-23,29H,9-10,15-17H2,1-3H3,(H,27,30)/t22-,23+/m0/s1
BYOFOKDACFQPLQ-XZOQPEGZSA-N
CSID:414989, http://www.chemspider.com/Chemical-Structure.414989.html (accessed 01:37, May 13, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.27 (Adapted Stein & Brown method) Melting Pt (deg C): 248.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.07E-015 (Modified Grain method) Subcooled liquid VP: 8.17E-013 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): 0.09606 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.69803 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.67E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.072E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -14.719 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.309 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0599 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5519 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2565 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4818 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8469 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): 1.09E-010 Pa (8.17E-013 mm Hg) Log Koa (Koawin est ): 19.309 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.75E+004 Octanol/air (Koa) model: 5E+006 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 = 63.6400 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.017 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 : 1.907E+005 Log Koc: 5.280 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.184 (BCF = 152.8) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 4.67E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.783E+013 hours (1.159E+012 days) Half-Life from Model Lake : 3.036E+014 hours (1.265E+013 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 0.000133 4.03 1000 Water 3.48 4.32e+003 1000 Soil 89.9 8.64e+003 1000 Sediment 6.59 3.89e+004 0 Persistence Time: 8.67e+003 hr
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