Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(2E)-3-[(4S,7R,7aR)-3,7-Dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylic acid
C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\C)/C(=O)O
InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1
FEBNTWHYQKGEIQ-SUKRRCERSA-N
CSID:4945176, http://www.chemspider.com/Chemical-Structure.4945176.html (accessed 20:17, Apr 26, 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) = 5.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.95 (Adapted Stein & Brown method) Melting Pt (deg C): 111.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-005 (Modified Grain method) Subcooled liquid VP: 0.000125 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): 3.284 log Kow used: 5.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6569 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 : 2.87E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.643E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.08 (KowWin est) Log Kaw used: -3.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.011 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7087 Biowin2 (Non-Linear Model) : 0.5803 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0459 (weeks ) Biowin4 (Primary Survey Model) : 3.8952 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3198 Biowin6 (MITI Non-Linear Model): 0.0787 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3489 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): 0.0167 Pa (0.000125 mm Hg) Log Koa (Koawin est ): 9.011 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00018 Octanol/air (Koa) model: 0.000252 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00646 Mackay model : 0.0142 Octanol/air (Koa) model: 0.0197 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.0396 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.839 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 584.106201 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 2.825 Min Fraction sorbed to airborne particulates (phi): 0.0103 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 661.6 Log Koc: 2.821 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: 5.08 (estimated) Volatilization from Water: Henry LC: 2.87E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 313.8 hours (13.08 days) Half-Life from Model Lake : 3552 hours (148 days) Removal In Wastewater Treatment: Total removal: 80.09 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.38 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 0.00378 0.0458 1000 Water 17.4 360 1000 Soil 59 720 1000 Sediment 23.6 3.24e+003 0 Persistence Time: 587 hr
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