- Double-bond stereo
- 8 of 8 defined stereocentres
(2Z,6R)-6-[(1R,3aS,3bS,6R,6aR,7aS,9aR)-6a-(2-Carboxyethyl)-6-(2-hydroxy-2-propanyl)-3a,9a-dimethyldodecahydro-1H-cyclopenta[a]cyclopropa[e]naphthalen-1-yl]-2-methyl-2-heptenoic acid
C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)O)C(C)(C)O)C)C
InChI=1S/C30H48O5/c1-19(8-7-9-20(2)25(33)34)21-12-14-28(6)23-11-10-22(26(3,4)35)29(15-13-24(31)32)18-30(23,29)17-16-27(21,28)5/h9,19,21-23,35H,7-8,10-18H2,1-6H3,(H,31,32)(H,33,34)/b20-9-/t19-,21-,22+,23+,27-,28+,29-,30+/m1/s1
YLZNPKONASUZEQ-RRKDZSPHSA-N
CSID:9837883, http://www.chemspider.com/Chemical-Structure.9837883.html (accessed 09:47, Apr 19, 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) = 7.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.67 (Adapted Stein & Brown method) Melting Pt (deg C): 251.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-015 (Modified Grain method) Subcooled liquid VP: 4.79E-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): 0.001724 log Kow used: 7.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.001157 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 : 6.54E-015 atm-m3/mole Group Method: 3.15E-017 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.080E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.72 (KowWin est) Log Kaw used: -12.573 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.293 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2594 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7878 (months ) Biowin4 (Primary Survey Model) : 3.1466 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2897 Biowin6 (MITI Non-Linear Model): 0.0135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7961 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): 6.39E-011 Pa (4.79E-013 mm Hg) Log Koa (Koawin est ): 20.293 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.7E+004 Octanol/air (Koa) model: 4.82E+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 = 52.9365 E-12 cm3/molecule-sec Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.425 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 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 : 8.657E+005 Log Koc: 5.937 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: 7.72 (estimated) Volatilization from Water: Henry LC: 3.15E-017 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.109E+013 hours (1.712E+012 days) Half-Life from Model Lake : 4.482E+014 hours (1.868E+013 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.000216 2.11 1000 Water 1.18 1.44e+003 1000 Soil 42.1 2.88e+003 1000 Sediment 56.7 1.3e+004 0 Persistence Time: 6.2e+003 hr
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