Try beta.chemspider
- 1 of 1 defined stereocentres
2-(2,4-Dichlorophenoxy)-N'-[(3S)-3-methylcyclohexylidene]acetohydrazide
C[C@H]1CCCC(=NNC(=O)COc2ccc(cc2Cl)Cl)C1
InChI=1S/C15H18Cl2N2O2/c1-10-3-2-4-12(7-10)18-19-15(20)9-21-14-6-5-11(16)8-13(14)17/h5-6,8,10H,2-4,7,9H2,1H3,(H,19,20)/t10-/m0/s1
OHINBUMHDDOGKO-JTQLQIEISA-N
CSID:727336, http://www.chemspider.com/Chemical-Structure.727336.html (accessed 00:29, Jul 7, 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) = 5.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.55 (Adapted Stein & Brown method) Melting Pt (deg C): 192.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.93E-009 (Modified Grain method) Subcooled liquid VP: 3.38E-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): 0.1313 log Kow used: 5.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1111 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.956E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.62 (KowWin est) Log Kaw used: -7.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.926 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3579 Biowin2 (Non-Linear Model) : 0.0308 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0003 (months ) Biowin4 (Primary Survey Model) : 3.1192 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1061 Biowin6 (MITI Non-Linear Model): 0.0113 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5709 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): 4.51E-005 Pa (3.38E-007 mm Hg) Log Koa (Koawin est ): 12.926 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0666 Octanol/air (Koa) model: 2.07 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.706 Mackay model : 0.842 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.3607 E-12 cm3/molecule-sec Half-Life = 0.525 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.304 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.774 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.225E+004 Log Koc: 4.508 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 = 3.626 (BCF = 4231) log Kow used: 5.62 (estimated) Volatilization from Water: Henry LC: 1.21E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.78E+005 hours (3.658E+004 days) Half-Life from Model Lake : 9.578E+006 hours (3.991E+005 days) Removal In Wastewater Treatment: Total removal: 89.62 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.86 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 0.0139 12.6 1000 Water 3.67 1.44e+003 1000 Soil 57 2.88e+003 1000 Sediment 39.3 1.3e+004 0 Persistence Time: 4.36e+003 hr
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