Try beta.chemspider
- 3 of 3 defined stereocentres
3-[(1S,2R,3R)-2-(1H-Indol-3-ylmethyl)-6-isopropylidene-2,3-dimethylcyclohexyl]propanoic acid
C[C@@H]1CCC(=C(C)C)[C@H]([C@]1(C)CC2=CNC3=CC=CC=C32)CCC(=O)O
InChI=1S/C23H31NO2/c1-15(2)18-10-9-16(3)23(4,20(18)11-12-22(25)26)13-17-14-24-21-8-6-5-7-19(17)21/h5-8,14,16,20,24H,9-13H2,1-4H3,(H,25,26)/t16-,20-,23-/m1/s1
GVPCTDRGYRLXLX-AYPBNUJASA-N
CSID:9374078, http://www.chemspider.com/Chemical-Structure.9374078.html (accessed 04:20, Apr 26, 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) = 7.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.88 (Adapted Stein & Brown method) Melting Pt (deg C): 214.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-010 (Modified Grain method) Subcooled liquid VP: 2.07E-008 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): 0.003407 log Kow used: 7.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019244 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 : 1.56E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.676E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.77 (KowWin est) Log Kaw used: -8.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.965 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5227 Biowin2 (Non-Linear Model) : 0.0749 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4956 (weeks-months) Biowin4 (Primary Survey Model) : 3.5013 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0594 Biowin6 (MITI Non-Linear Model): 0.0108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3377 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): 2.76E-006 Pa (2.07E-008 mm Hg) Log Koa (Koawin est ): 15.965 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09 Octanol/air (Koa) model: 2.26E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 322.9820 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.844 Min Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.665E+005 Log Koc: 5.426 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 = 1.000 (BCF = 10) log Kow used: 7.77 (estimated) Volatilization from Water: Henry LC: 1.56E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.057E+006 hours (2.94E+005 days) Half-Life from Model Lake : 7.698E+007 hours (3.208E+006 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.00253 0.178 1000 Water 1.92 900 1000 Soil 29.2 1.8e+003 1000 Sediment 68.9 8.1e+003 0 Persistence Time: 3.15e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight