- Double-bond stereo
- 4 of 4 defined stereocentres
(5Z)-7-[(1R,2R,3S,5S)-2-{[(5-Hydroxy-1-benzothiophen-3-yl)carbonyl]amino}-6,6-dimethylbicyclo[3.1.1]hept-3-yl]-5-heptenoic acid
CC1([C@H]2C[C@@H]([C@H]([C@@H]1C2)NC(=O)c3csc4c3cc(cc4)O)C/C=C\CCCC(=O)O)C
InChI=1S/C25H31NO4S/c1-25(2)16-11-15(7-5-3-4-6-8-22(28)29)23(20(25)12-16)26-24(30)19-14-31-21-10-9-17(27)13-18(19)21/h3,5,9-10,13-16,20,23,27H,4,6-8,11-12H2,1-2H3,(H,26,30)(H,28,29)/b5-3-/t15-,16-,20-,23+/m0/s1
ZXBHFWFKSIYJEK-MFJOXFORSA-N
CSID:8043640, http://www.chemspider.com/Chemical-Structure.8043640.html (accessed 08:10, Apr 20, 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) = 6.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.66 (Adapted Stein & Brown method) Melting Pt (deg C): 284.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-016 (Modified Grain method) Subcooled liquid VP: 1.6E-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): 0.01307 log Kow used: 6.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26509 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.380E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.66 (KowWin est) Log Kaw used: -16.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.793 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7520 Biowin2 (Non-Linear Model) : 0.3226 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3780 (weeks-months) Biowin4 (Primary Survey Model) : 3.6879 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1710 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4647 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): 2.13E-011 Pa (1.6E-013 mm Hg) Log Koa (Koawin est ): 22.793 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.41E+005 Octanol/air (Koa) model: 1.52E+010 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 = 150.7307 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 158.3307 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.852 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.811 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 5.047E+004 Log Koc: 4.703 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: 6.66 (estimated) Volatilization from Water: Henry LC: 1.8E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.835E+014 hours (2.848E+013 days) Half-Life from Model Lake : 7.457E+015 hours (3.107E+014 days) Removal In Wastewater Treatment: Total removal: 93.62 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.84 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 7.22e-005 0.944 1000 Water 2.01 900 1000 Soil 42.2 1.8e+003 1000 Sediment 55.7 8.1e+003 0 Persistence Time: 3.88e+003 hr
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