Try beta.chemspider
- 4 of 4 defined stereocentres
(2R)-2-[(1R,2S)-2-Methyl-2-{(S)-phenyl[(phenylsulfonyl)amino]methyl}cyclopropyl]-N-(2-naphthyl)propanamide
C[C@H]([C@H]1C[C@]1(C)[C@@H](c2ccccc2)NS(=O)(=O)c3ccccc3)C(=O)Nc4ccc5ccccc5c4
InChI=1S/C30H30N2O3S/c1-21(29(33)31-25-18-17-22-11-9-10-14-24(22)19-25)27-20-30(27,2)28(23-12-5-3-6-13-23)32-36(34,35)26-15-7-4-8-16-26/h3-19,21,27-28,32H,20H2,1-2H3,(H,31,33)/t21-,27-,28-,30+/m1/s1
TXWWUPZFSFCKAH-FEPJPVGFSA-N
CSID:2497813, http://www.chemspider.com/Chemical-Structure.2497813.html (accessed 09:53, Apr 28, 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) = 6.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.16 (Adapted Stein & Brown method) Melting Pt (deg C): 304.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-016 (Modified Grain method) Subcooled liquid VP: 1.99E-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): 0.002096 log Kow used: 6.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00023383 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.633E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.49 (KowWin est) Log Kaw used: -13.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7926 Biowin2 (Non-Linear Model) : 0.6211 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8749 (months ) Biowin4 (Primary Survey Model) : 3.1901 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4648 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6244 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): 2.65E-011 Pa (1.99E-013 mm Hg) Log Koa (Koawin est ): 19.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E+005 Octanol/air (Koa) model: 1.25E+007 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 = 167.5268 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.766 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 : 9.423E+007 Log Koc: 7.974 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 = 4.297 (BCF = 1.982e+004) log Kow used: 6.49 (estimated) Volatilization from Water: Henry LC: 1.48E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.834E+011 hours (3.681E+010 days) Half-Life from Model Lake : 9.637E+012 hours (4.015E+011 days) Removal In Wastewater Treatment: Total removal: 93.42 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.65 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 0.0108 1.53 1000 Water 1.84 1.44e+003 1000 Soil 36.8 2.88e+003 1000 Sediment 61.3 1.3e+004 0 Persistence Time: 4.74e+003 hr
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