Try beta.chemspider
- 2 of 2 defined stereocentres
(3R)-7-(3,4-Dichlorophenoxy)-3-{[(2S)-3,3-dimethyl-1-(methylamino)-1-oxo-2-butanyl]carbamoyl}heptanoic acid
Clc1ccc(OCCCC[C@@H](C(=O)N[C@H](C(=O)NC)C(C)(C)C)CC(=O)O)cc1Cl
InChI=1S/C21H30Cl2N2O5/c1-21(2,3)18(20(29)24-4)25-19(28)13(11-17(26)27)7-5-6-10-30-14-8-9-15(22)16(23)12-14/h8-9,12-13,18H,5-7,10-11H2,1-4H3,(H,24,29)(H,25,28)(H,26,27)/t13-,18-/m1/s1
CSOFMFSRPMRASU-FZKQIMNGSA-N
CSID:8248536, http://www.chemspider.com/Chemical-Structure.8248536.html (accessed 06:57, May 21, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.72 (Adapted Stein & Brown method) Melting Pt (deg C): 281.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.97E-015 (Modified Grain method) Subcooled liquid VP: 4.11E-012 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): 0.2114 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 74.228 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 : 5.86E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.714E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -14.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.041 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6040 Biowin2 (Non-Linear Model) : 0.2644 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7523 (months ) Biowin4 (Primary Survey Model) : 3.5715 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2212 Biowin6 (MITI Non-Linear Model): 0.0145 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8800 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): 5.48E-010 Pa (4.11E-012 mm Hg) Log Koa (Koawin est ): 19.041 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.47E+003 Octanol/air (Koa) model: 2.7E+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 = 46.1891 E-12 cm3/molecule-sec Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.779 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 : 5971 Log Koc: 3.776 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: 4.42 (estimated) Volatilization from Water: Henry LC: 5.86E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.146E+013 hours (8.942E+011 days) Half-Life from Model Lake : 2.341E+014 hours (9.755E+012 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 0.000114 5.56 1000 Water 7.85 1.44e+003 1000 Soil 85.7 2.88e+003 1000 Sediment 6.43 1.3e+004 0 Persistence Time: 3.05e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight