Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-2-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-1,2,3,4-tetrahydro-2-naphthalenecarboxylic acid
CC(C)(C)OC(=O)N[C@@]1(CCc2ccccc2C1)C(=O)O
InChI=1S/C16H21NO4/c1-15(2,3)21-14(20)17-16(13(18)19)9-8-11-6-4-5-7-12(11)10-16/h4-7H,8-10H2,1-3H3,(H,17,20)(H,18,19)/t16-/m1/s1
DSDQZWPRZHNCIX-MRXNPFEDSA-N
CSID:1064815, http://www.chemspider.com/Chemical-Structure.1064815.html (accessed 21:40, Jun 15, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.55 (Adapted Stein & Brown method) Melting Pt (deg C): 165.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-007 (Modified Grain method) Subcooled liquid VP: 5.76E-006 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): 29.64 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 259.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.664E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -10.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.658 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5026 Biowin2 (Non-Linear Model) : 0.1458 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2993 (weeks-months) Biowin4 (Primary Survey Model) : 3.5627 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0607 Biowin6 (MITI Non-Linear Model): 0.0471 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6296 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): 0.000768 Pa (5.76E-006 mm Hg) Log Koa (Koawin est ): 13.658 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00391 Octanol/air (Koa) model: 11.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.124 Mackay model : 0.238 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.3354 E-12 cm3/molecule-sec Half-Life = 0.802 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.625 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.181 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 776.7 Log Koc: 2.890 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 2.09E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.782E+008 hours (1.992E+007 days) Half-Life from Model Lake : 5.216E+009 hours (2.173E+008 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 1.82e-005 19.3 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.03 8.1e+003 0 Persistence Time: 1.85e+003 hr
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