Try beta.chemspider
- 2 of 2 defined stereocentres
7-{(4R)-3-[(3R)-3-Cyclohexyl-3-hydroxypropyl]-2,5-dioxo-4-imidazolidinyl}heptanoic acid
C1CCC(CC1)[C@@H](CCN2[C@@H](C(=O)NC2=O)CCCCCCC(=O)O)O
InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)/t15-,16-/m1/s1
ZIDQIOZJEJFMOH-HZPDHXFCSA-N
CSID:5036061, http://www.chemspider.com/Chemical-Structure.5036061.html (accessed 00:31, 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.93 (Adapted Stein & Brown method) Melting Pt (deg C): 279.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.91E-018 (Modified Grain method) Subcooled liquid VP: 6.4E-015 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): 5.974 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.882 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.043E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -15.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.450 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8035 Biowin2 (Non-Linear Model) : 0.3863 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9095 (weeks ) Biowin4 (Primary Survey Model) : 3.8311 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4264 Biowin6 (MITI Non-Linear Model): 0.1528 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6765 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): 8.53E-013 Pa (6.4E-015 mm Hg) Log Koa (Koawin est ): 18.450 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.52E+006 Octanol/air (Koa) model: 6.92E+005 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 = 45.4214 E-12 cm3/molecule-sec Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.826 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 : 102.4 Log Koc: 2.010 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: 3.40 (estimated) Volatilization from Water: Henry LC: 2.18E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.155E+013 hours (2.148E+012 days) Half-Life from Model Lake : 5.624E+014 hours (2.343E+013 days) Removal In Wastewater Treatment: Total removal: 10.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 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 0.083 5.65 1000 Water 17.5 360 1000 Soil 81.7 720 1000 Sediment 0.636 3.24e+003 0 Persistence Time: 708 hr
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