Try beta.chemspider
- 3 of 3 defined stereocentres
(1S,2S,4S)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl propionate
CCC(=O)O[C@H]1C[C@@H]2CC[C@]1(C2(C)C)C
InChI=1S/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3/t9-,10-,13+/m0/s1
FAFMZORPAAGQFV-OUJBWJOFSA-N
CSID:19954883, http://www.chemspider.com/Chemical-Structure.19954883.html (accessed 19:33, Apr 29, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 244.14 (Adapted Stein & Brown method) Melting Pt (deg C): 44.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0236 (Modified Grain method) Subcooled liquid VP: 0.0359 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): 7.491 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.228 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.80E-004 atm-m3/mole Group Method: 1.34E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.718E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -1.625 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.975 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4537 Biowin2 (Non-Linear Model) : 0.6582 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4504 (weeks-months) Biowin4 (Primary Survey Model) : 3.4664 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7005 Biowin6 (MITI Non-Linear Model): 0.6584 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2340 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): 4.79 Pa (0.0359 mm Hg) Log Koa (Koawin est ): 5.975 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.27E-007 Octanol/air (Koa) model: 2.32E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.26E-005 Mackay model : 5.01E-005 Octanol/air (Koa) model: 1.85E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.1559 E-12 cm3/molecule-sec Half-Life = 1.311 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.737 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.64E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 980.2 Log Koc: 2.991 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.059E-002 L/mol-sec Kb Half-Life at pH 8: 99.536 days Kb Half-Life at pH 7: 2.725 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.648 (BCF = 444.6) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 0.000134 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.816 hours Half-Life from Model Lake : 206.9 hours (8.62 days) Removal In Wastewater Treatment: Total removal: 50.24 percent Total biodegradation: 0.44 percent Total sludge adsorption: 46.61 percent Total to Air: 3.19 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.29 31.5 1000 Water 11.8 900 1000 Soil 80.6 1.8e+003 1000 Sediment 6.28 8.1e+003 0 Persistence Time: 1.06e+003 hr
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