- 4 of 4 defined stereocentres
(4aS,5S,6R,8aR)-5-[2-(3-Furyl)ethyl]-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid
C[C@@H]1CC[C@@H]2[C@@H]([C@@]1(C)CCc3ccoc3)CCC=C2C(=O)O
InChI=1S/C19H26O3/c1-13-6-7-15-16(18(20)21)4-3-5-17(15)19(13,2)10-8-14-9-11-22-12-14/h4,9,11-13,15,17H,3,5-8,10H2,1-2H3,(H,20,21)/t13-,15+,17+,19+/m1/s1
XHDJKYCUHDIYRE-UJNZZBMASA-N
CSID:421100, http://www.chemspider.com/Chemical-Structure.421100.html (accessed 12:14, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.12 (Adapted Stein & Brown method) Melting Pt (deg C): 158.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-007 (Modified Grain method) Subcooled liquid VP: 5.58E-006 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): 0.1654 log Kow used: 6.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12068 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 : 1.89E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.726E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.15 (KowWin est) Log Kaw used: -5.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.262 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5470 Biowin2 (Non-Linear Model) : 0.1432 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6085 (weeks-months) Biowin4 (Primary Survey Model) : 3.5750 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2029 Biowin6 (MITI Non-Linear Model): 0.0329 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2878 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): 0.000744 Pa (5.58E-006 mm Hg) Log Koa (Koawin est ): 11.262 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00403 Octanol/air (Koa) model: 0.0449 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.127 Mackay model : 0.244 Octanol/air (Koa) model: 0.782 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.3359 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.859 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.186 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.926E+004 Log Koc: 4.466 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 = 1.750 (BCF = 56.23) log Kow used: 6.15 (estimated) Volatilization from Water: Henry LC: 1.89E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5389 hours (224.5 days) Half-Life from Model Lake : 5.893E+004 hours (2456 days) Removal In Wastewater Treatment: Total removal: 92.70 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.93 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 0.0207 1.18 1000 Water 3.51 900 1000 Soil 33.9 1.8e+003 1000 Sediment 62.5 8.1e+003 0 Persistence Time: 2.61e+003 hr
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