Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(5Z)-6-[(1S,2R,3R,4R)-3-({[(4-Methylphenyl)sulfonyl]amino}methyl)bicyclo[2.2.1]hept-2-yl]-5-hexenoic acid
Cc1ccc(cc1)S(=O)(=O)NC[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2/C=C\CCCC(=O)O
InChI=1S/C21H29NO4S/c1-15-7-11-18(12-8-15)27(25,26)22-14-20-17-10-9-16(13-17)19(20)5-3-2-4-6-21(23)24/h3,5,7-8,11-12,16-17,19-20,22H,2,4,6,9-10,13-14H2,1H3,(H,23,24)/b5-3-/t16-,17+,19-,20+/m0/s1
ZQUVNOMEXKWSRI-ZVQSNZPMSA-N
CSID:4943528, http://www.chemspider.com/Chemical-Structure.4943528.html (accessed 07:55, Apr 26, 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) = 5.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.14 (Adapted Stein & Brown method) Melting Pt (deg C): 229.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-011 (Modified Grain method) Subcooled liquid VP: 3.11E-009 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): 0.1883 log Kow used: 5.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16968 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 : 3.90E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.335E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.46 (KowWin est) Log Kaw used: -8.797 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.257 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6885 Biowin2 (Non-Linear Model) : 0.2090 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6237 (weeks-months) Biowin4 (Primary Survey Model) : 3.5999 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1218 Biowin6 (MITI Non-Linear Model): 0.0075 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0240 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): 4.15E-007 Pa (3.11E-009 mm Hg) Log Koa (Koawin est ): 14.257 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.23 Octanol/air (Koa) model: 44.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.7855 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 89.3855 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.569 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.436 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): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.881E+004 Log Koc: 4.689 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 = 0.750 (BCF = 5.623) log Kow used: 5.46 (estimated) Volatilization from Water: Henry LC: 3.9E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.971E+007 hours (1.238E+006 days) Half-Life from Model Lake : 3.241E+008 hours (1.35E+007 days) Removal In Wastewater Treatment: Total removal: 87.76 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.01 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 0.0223 1.26 1000 Water 7 900 1000 Soil 51.6 1.8e+003 1000 Sediment 41.4 8.1e+003 0 Persistence Time: 2.04e+003 hr
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