Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(1R,4S)-4,7,7-Trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
[O-]C(=O)[C@@]12CC(=O)[C@](CC1)(C)C2(C)C
InChI=1S/C11H16O3/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12/h4-6H2,1-3H3,(H,13,14)/p-1/t10-,11+/m1/s1
RKFCLVFAFZYVCG-MNOVXSKESA-M
CSID:5307785, http://www.chemspider.com/Chemical-Structure.5307785.html (accessed 19:01, May 16, 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 314.12 (Adapted Stein & Brown method) Melting Pt (deg C): 109.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000135 (Modified Grain method) Subcooled liquid VP: 0.000919 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): 1331 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12334 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 : 5.21E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.619E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (KowWin est) Log Kaw used: -7.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.932 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1818 Biowin2 (Non-Linear Model) : 0.0085 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4713 (weeks-months) Biowin4 (Primary Survey Model) : 3.4676 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6905 Biowin6 (MITI Non-Linear Model): 0.6885 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9705 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): 0.123 Pa (0.000919 mm Hg) Log Koa (Koawin est ): 9.932 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.45E-005 Octanol/air (Koa) model: 0.0021 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000884 Mackay model : 0.00195 Octanol/air (Koa) model: 0.144 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.7082 E-12 cm3/molecule-sec Half-Life = 1.874 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.486 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00142 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 2.26 (estimated) Volatilization from Water: Henry LC: 5.21E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.574E+006 hours (6.559E+004 days) Half-Life from Model Lake : 1.717E+007 hours (7.156E+005 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 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 0.00458 45 1000 Water 18.9 900 1000 Soil 81 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 1.54e+003 hr
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