Try beta.chemspider
- 3 of 3 defined stereocentres
(1R,7S,10R)-10,11,11-Trimethyltricyclo[5.3.1.0~1,5~]undec-4-ene-4-carboxylic acid
C[C@@H]1CC[C@H]2CC3=C(CC[C@]13C2(C)C)C(=O)O
InChI=1S/C15H22O2/c1-9-4-5-10-8-12-11(13(16)17)6-7-15(9,12)14(10,2)3/h9-10H,4-8H2,1-3H3,(H,16,17)/t9-,10+,15+/m1/s1
MFODEBYPUFXURM-FTGAXOIBSA-N
CSID:13091995, http://www.chemspider.com/Chemical-Structure.13091995.html (accessed 02:18, May 3, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.03 (Adapted Stein & Brown method) Melting Pt (deg C): 119.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.74E-005 (Modified Grain method) Subcooled liquid VP: 0.00024 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): 7.868 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3478 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 : 1.22E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.074E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -4.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.942 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3408 Biowin2 (Non-Linear Model) : 0.0422 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6217 (weeks-months) Biowin4 (Primary Survey Model) : 3.5883 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4561 Biowin6 (MITI Non-Linear Model): 0.2100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4055 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): 0.032 Pa (0.00024 mm Hg) Log Koa (Koawin est ): 8.942 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.38E-005 Octanol/air (Koa) model: 0.000215 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00337 Mackay model : 0.00744 Octanol/air (Koa) model: 0.0169 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.9683 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.569 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.00541 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1196 Log Koc: 3.078 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: 4.64 (estimated) Volatilization from Water: Henry LC: 1.22E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 736.2 hours (30.68 days) Half-Life from Model Lake : 8160 hours (340 days) Removal In Wastewater Treatment: Total removal: 63.15 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.56 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0817 2.16 1000 Water 14.4 900 1000 Soil 70.7 1.8e+003 1000 Sediment 14.8 8.1e+003 0 Persistence Time: 1.23e+003 hr
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