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- Charge
- 1 of 1 defined stereocentres
(2R)-2-[4-(2-Methyl-2-propanyl)phenyl]propanoate
[O-]C(=O)[C@@H](c1ccc(cc1)C(C)(C)C)C
InChI=1S/C13H18O2/c1-9(12(14)15)10-5-7-11(8-6-10)13(2,3)4/h5-9H,1-4H3,(H,14,15)/p-1/t9-/m1/s1
YEUZPPMNBARTOY-SECBINFHSA-M
CSID:5320739, http://www.chemspider.com/Chemical-Structure.5320739.html (accessed 23:13, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 317.81 (Adapted Stein & Brown method) Melting Pt (deg C): 97.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000147 (Modified Grain method) Subcooled liquid VP: 0.000754 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): 62.59 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 85.143 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 : 1.52E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.375E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -5.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.967 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5928 Biowin2 (Non-Linear Model) : 0.3957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8209 (weeks ) Biowin4 (Primary Survey Model) : 3.7137 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3720 Biowin6 (MITI Non-Linear Model): 0.2544 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0927 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): 0.101 Pa (0.000754 mm Hg) Log Koa (Koawin est ): 8.967 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.98E-005 Octanol/air (Koa) model: 0.000228 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00108 Mackay model : 0.00238 Octanol/air (Koa) model: 0.0179 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.1937 E-12 cm3/molecule-sec Half-Life = 1.305 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.665 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00173 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 315.4 Log Koc: 2.499 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: 3.76 (estimated) Volatilization from Water: Henry LC: 1.52E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5534 hours (230.6 days) Half-Life from Model Lake : 6.049E+004 hours (2520 days) Removal In Wastewater Treatment: Total removal: 20.43 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.18 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.14 31.3 1000 Water 20.2 360 1000 Soil 77.1 720 1000 Sediment 1.54 3.24e+003 0 Persistence Time: 587 hr
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