Try beta.chemspider
- 7 of 7 defined stereocentres
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-Carboxyethyl)-2-hydroxy-7-isopropenyl-3a,6,9b-trimethyl-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methyleneheptanoic acid
CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O
InChI=1S/C31H46O5/c1-18(2)20(5)9-10-21(28(35)36)27-25(32)17-31(8)24-12-11-22(19(3)4)29(6,15-14-26(33)34)23(24)13-16-30(27,31)7/h12-13,18,21-22,25,27,32H,3,5,9-11,14-17H2,1-2,4,6-8H3,(H,33,34)(H,35,36)/t21-,22+,25-,27+,29+,30-,31+/m1/s1
KVAQLXUMUVEKGR-SMFZDKLCSA-N
CSID:4581934, http://www.chemspider.com/Chemical-Structure.4581934.html (accessed 00:59, 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) = 8.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.15 (Adapted Stein & Brown method) Melting Pt (deg C): 261.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-016 (Modified Grain method) Subcooled liquid VP: 1.09E-013 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): 0.0006351 log Kow used: 8.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00020909 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 : 2.42E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.924E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.16 (KowWin est) Log Kaw used: -12.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.165 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2624 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3499 (weeks-months) Biowin4 (Primary Survey Model) : 3.5685 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1872 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0483 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): 1.45E-011 Pa (1.09E-013 mm Hg) Log Koa (Koawin est ): 20.165 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06E+005 Octanol/air (Koa) model: 3.59E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 388.9521 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.800 Min Ozone Reaction: OVERALL Ozone Rate Constant = 36.622501 E-17 cm3/molecule-sec Half-Life = 0.031 Days (at 7E11 mol/cm3) Half-Life = 45.061 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.505E+006 Log Koc: 6.178 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 = 1.000 (BCF = 10) log Kow used: 8.16 (estimated) Volatilization from Water: Henry LC: 2.42E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.403E+010 hours (2.251E+009 days) Half-Life from Model Lake : 5.894E+011 hours (2.456E+010 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00531 0.351 1000 Water 1.91 900 1000 Soil 28.3 1.8e+003 1000 Sediment 69.8 8.1e+003 0 Persistence Time: 3.11e+003 hr
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