Try beta.chemspider
- 5 of 5 defined stereocentres
(2R)-2-[(1R,4R,4aS,8aS)-4,7-Dimethyl-1,2,3,4,4a,5,6,8a-octahydro-1-naphthalenyl]propanoic acid
OC(=O)[C@H](C)[C@@H]1CC[C@@H](C)[C@@H]2CCC(\C)=C/[C@H]12
InChI=1S/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/t10-,11-,12+,13+,14+/m1/s1
JYGAZEJXUVDYHI-DGTMBMJNSA-N
CSID:9196075, http://www.chemspider.com/Chemical-Structure.9196075.html (accessed 22:01, Apr 24, 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.15 (Adapted Stein & Brown method) Melting Pt (deg C): 110.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.96E-005 (Modified Grain method) Subcooled liquid VP: 0.000202 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): 3.494 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.951 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 : 4.40E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.635E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -3.745 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.785 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7077 Biowin2 (Non-Linear Model) : 0.5733 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0415 (weeks ) Biowin4 (Primary Survey Model) : 3.8923 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2756 Biowin6 (MITI Non-Linear Model): 0.0602 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2225 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): 0.0269 Pa (0.000202 mm Hg) Log Koa (Koawin est ): 8.785 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000111 Octanol/air (Koa) model: 0.00015 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00401 Mackay model : 0.00883 Octanol/air (Koa) model: 0.0118 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.1584 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.187 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00642 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1341 Log Koc: 3.128 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 = 0.750 (BCF = 5.623) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 4.4E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 206.1 hours (8.589 days) Half-Life from Model Lake : 2378 hours (99.07 days) Removal In Wastewater Treatment: Total removal: 78.95 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.22 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0422 0.504 1000 Water 17.8 360 1000 Soil 60.1 720 1000 Sediment 22.1 3.24e+003 0 Persistence Time: 576 hr
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