Try beta.chemspider
- 3 of 3 defined stereocentres
(2R,7Z)-7-Amino-2-{(1S,2S)-5-[3-(diethylcarbamoyl)phenyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl}-7-iminoheptanoic acid
[H]/N=C(/CCCC[C@H]([C@H]1c2ccc(cc2C[C@@H]1O)c3cccc(c3)C(=O)N(CC)CC)C(=O)O)\N
InChI=1S/C27H35N3O4/c1-3-30(4-2)26(32)19-9-7-8-17(14-19)18-12-13-21-20(15-18)16-23(31)25(21)22(27(33)34)10-5-6-11-24(28)29/h7-9,12-15,22-23,25,31H,3-6,10-11,16H2,1-2H3,(H3,28,29)(H,33,34)/t22-,23+,25-/m1/s1
VACZRUKFUJTPNR-GIFXNVAJSA-N
CSID:395029, http://www.chemspider.com/Chemical-Structure.395029.html (accessed 12:55, Apr 25, 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) = 1.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 682.28 (Adapted Stein & Brown method) Melting Pt (deg C): 297.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.19E-019 (Modified Grain method) Subcooled liquid VP: 3.5E-016 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): 48.83 log Kow used: 1.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1497 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.73E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.002E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.62 (KowWin est) Log Kaw used: -21.714 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.334 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0768 Biowin2 (Non-Linear Model) : 0.8812 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4909 (weeks-months) Biowin4 (Primary Survey Model) : 3.7594 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0471 Biowin6 (MITI Non-Linear Model): 0.0107 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4130 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): 4.67E-014 Pa (3.5E-016 mm Hg) Log Koa (Koawin est ): 23.334 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.43E+007 Octanol/air (Koa) model: 5.3E+010 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 = 73.2516 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.752 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 : 2.668E+004 Log Koc: 4.426 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: 1.62 (estimated) Volatilization from Water: Henry LC: 4.73E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.671E+020 hours (1.113E+019 days) Half-Life from Model Lake : 2.914E+021 hours (1.214E+020 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 2.95e-007 3.5 1000 Water 30.5 900 1000 Soil 69.4 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.24e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight