Try beta.chemspider
- 1 of 1 defined stereocentres
[(1R)-2-Methyl-1-({[4'-(1-pyrrolidinyl)-4-biphenylyl]sulfonyl}amino)propyl]phosphonic acid
CC(C)[C@H](NS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)N3CCCC3)P(=O)(O)O
InChI=1S/C20H27N2O5PS/c1-15(2)20(28(23,24)25)21-29(26,27)19-11-7-17(8-12-19)16-5-9-18(10-6-16)22-13-3-4-14-22/h5-12,15,20-21H,3-4,13-14H2,1-2H3,(H2,23,24,25)/t20-/m1/s1
HTKNWYDCBWYORK-HXUWFJFHSA-N
CSID:8065007, http://www.chemspider.com/Chemical-Structure.8065007.html (accessed 00:53, May 10, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.06E-011 (Modified Grain method) Subcooled liquid VP: 2.58E-010 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): 2.017 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 173.62 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 : 3.40E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.733E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -16.857 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.297 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3335 Biowin2 (Non-Linear Model) : 0.0043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9754 (months ) Biowin4 (Primary Survey Model) : 2.9271 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6330 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9731 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): 3.44E-008 Pa (2.58E-010 mm Hg) Log Koa (Koawin est ): 20.297 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 87.2 Octanol/air (Koa) model: 4.86E+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 = 146.0993 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.879 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 : 821.2 Log Koc: 2.914 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 = 1.952 (BCF = 89.48) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 3.4E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.606E+015 hours (1.502E+014 days) Half-Life from Model Lake : 3.934E+016 hours (1.639E+015 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 5.53e-009 1.76 1000 Water 9.31 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.689 1.3e+004 0 Persistence Time: 2.82e+003 hr
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