- Double-bond stereo
- 4 of 4 defined stereocentres
(5Z)-7-{(1R,2R,3R,4S)-3-[(1E)-N-(Phenylcarbamothioyl)ethanehydrazonoyl]bicyclo[2.2.1]hept-2-yl}-5-heptenoic acid
S=C(Nc1ccccc1)N\N=C(\[C@@H]3[C@H]2CC[C@H](C2)[C@H]3C/C=C\CCCC(=O)O)C
InChI=1S/C23H31N3O2S/c1-16(25-26-23(29)24-19-9-5-4-6-10-19)22-18-14-13-17(15-18)20(22)11-7-2-3-8-12-21(27)28/h2,4-7,9-10,17-18,20,22H,3,8,11-15H2,1H3,(H,27,28)(H2,24,26,29)/b7-2-,25-16+/t17-,18+,20-,22-/m1/s1
JFHMOIUQQPMUFD-GNZWDLFMSA-N
CSID:7851254, http://www.chemspider.com/Chemical-Structure.7851254.html (accessed 22:32, 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) = 8.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.74 (Adapted Stein & Brown method) Melting Pt (deg C): 237.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.34E-012 (Modified Grain method) Subcooled liquid VP: 1.24E-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): 0.0005553 log Kow used: 8.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00043921 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.213E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.26 (KowWin est) Log Kaw used: -9.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.455 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9616 Biowin2 (Non-Linear Model) : 0.9063 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6176 (weeks-months) Biowin4 (Primary Survey Model) : 3.8469 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1500 Biowin6 (MITI Non-Linear Model): 0.0081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1289 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): 1.65E-007 Pa (1.24E-009 mm Hg) Log Koa (Koawin est ): 17.455 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.1 Octanol/air (Koa) model: 7E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 177.2833 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 184.8833 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.724 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.694 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.892E+004 Log Koc: 4.461 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: 8.26 (estimated) Volatilization from Water: Henry LC: 1.56E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.633E+007 hours (3.18E+006 days) Half-Life from Model Lake : 8.326E+008 hours (3.469E+007 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0104 0.86 1000 Water 1.85 900 1000 Soil 30.6 1.8e+003 1000 Sediment 67.5 8.1e+003 0 Persistence Time: 3.26e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight