- 8 of 8 defined stereocentres
(1alpha,2beta,4aalpha,4bbeta,10beta)-2-Hydroxy-1,4a-dimethyl-8-methylenegibbane-1,10-dicarboxylic acid
C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)(C)C(=O)O)O
InChI=1S/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1
NJEWNTGSXKRWKA-MJPABCAUSA-N
CSID:391665, http://www.chemspider.com/Chemical-Structure.391665.html (accessed 08:13, Apr 18, 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) = 3.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.17 (Adapted Stein & Brown method) Melting Pt (deg C): 208.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.62E-012 (Modified Grain method) Subcooled liquid VP: 3.24E-010 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): 33.61 log Kow used: 3.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.0753 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 : 6.12E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.938E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.72 (KowWin est) Log Kaw used: -13.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.322 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3340 Biowin2 (Non-Linear Model) : 0.0090 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6820 (weeks-months) Biowin4 (Primary Survey Model) : 3.7853 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5956 Biowin6 (MITI Non-Linear Model): 0.1002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4893 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): 4.32E-008 Pa (3.24E-010 mm Hg) Log Koa (Koawin est ): 17.322 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 69.4 Octanol/air (Koa) model: 5.15E+004 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 = 78.3871 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.637 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 3264 Log Koc: 3.514 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: 3.72 (estimated) Volatilization from Water: Henry LC: 6.12E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.786E+012 hours (7.441E+010 days) Half-Life from Model Lake : 1.948E+013 hours (8.117E+011 days) Removal In Wastewater Treatment: Total removal: 19.08 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.85 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 1.69e-005 2.87 1000 Water 11.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.38 8.1e+003 0 Persistence Time: 1.86e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight