Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
{(1S,2S,3S)-2-(4-Nitrophenyl)-3-[(E)-2-(trimethylsilyl)vinyl]cyclopropyl}(phenyl)methanone
O=C(c1ccccc1)[C@@H]3[C@@H](c2ccc([N+]([O-])=O)cc2)[C@@H]3/C=C/[Si](C)(C)C
InChI=1S/C21H23NO3Si/c1-26(2,3)14-13-18-19(15-9-11-17(12-10-15)22(24)25)20(18)21(23)16-7-5-4-6-8-16/h4-14,18-20H,1-3H3/b14-13+/t18-,19-,20-/m0/s1
WPKIZEGBRZDESV-RKJGVCGYSA-N
CSID:8492251, http://www.chemspider.com/Chemical-Structure.8492251.html (accessed 05:37, Jul 6, 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) = 6.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.99 (Adapted Stein & Brown method) Melting Pt (deg C): 185.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.34E-009 (Modified Grain method) Subcooled liquid VP: 4.39E-007 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): 0.005696 log Kow used: 6.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00020643 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.886E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.50 (KowWin est) Log Kaw used: -6.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.828 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4581 Biowin2 (Non-Linear Model) : 0.0591 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1465 (months ) Biowin4 (Primary Survey Model) : 3.1262 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3424 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7988 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): 5.85E-005 Pa (4.39E-007 mm Hg) Log Koa (Koawin est ): 12.828 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0513 Octanol/air (Koa) model: 1.65 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.649 Mackay model : 0.804 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.6207 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 67.2207 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.153 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.909 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.727 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.869E+005 Log Koc: 5.272 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 = 3.466 (BCF = 2926) log Kow used: 6.50 (estimated) Volatilization from Water: Henry LC: 1.15E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.734E+004 hours (4056 days) Half-Life from Model Lake : 1.062E+006 hours (4.425E+004 days) Removal In Wastewater Treatment: Total removal: 93.43 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.66 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 0.026 3.95 1000 Water 1.82 1.44e+003 1000 Soil 37 2.88e+003 1000 Sediment 61.1 1.3e+004 0 Persistence Time: 4.78e+003 hr
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