Try beta.chemspider
- Double-bond stereo
1-(4-Fluorophenyl)-2,5-dimethyl-N'-(4-phenylcyclohexylidene)-1H-pyrrole-3-carbohydrazide
Cc1cc(c(n1c2ccc(cc2)F)C)C(=O)NN=C3CCC(CC3)c4ccccc4
InChI=1S/C25H26FN3O/c1-17-16-24(18(2)29(17)23-14-10-21(26)11-15-23)25(30)28-27-22-12-8-20(9-13-22)19-6-4-3-5-7-19/h3-7,10-11,14-16,20H,8-9,12-13H2,1-2H3,(H,28,30)/b27-22-
JGFVTXJDDLTNBN-QYQHSDTDSA-N
CSID:3399226, http://www.chemspider.com/Chemical-Structure.3399226.html (accessed 18:38, May 21, 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) = 7.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.47 (Adapted Stein & Brown method) Melting Pt (deg C): 245.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-012 (Modified Grain method) Subcooled liquid VP: 4.32E-010 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): 0.0008325 log Kow used: 7.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0052613 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.56E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.116E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.66 (KowWin est) Log Kaw used: -12.510 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.170 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0376 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6980 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0783 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2366 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2050 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): 5.76E-008 Pa (4.32E-010 mm Hg) Log Koa (Koawin est ): 20.170 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 52.1 Octanol/air (Koa) model: 3.63E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 169.1091 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.759 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.401E+007 Log Koc: 7.146 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 = 3.902 (BCF = 7982) log Kow used: 7.66 (estimated) Volatilization from Water: Henry LC: 7.56E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.556E+011 hours (6.482E+009 days) Half-Life from Model Lake : 1.697E+012 hours (7.071E+010 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 2.33e-005 1.52 1000 Water 0.602 4.32e+003 1000 Soil 52.8 8.64e+003 1000 Sediment 46.6 3.89e+004 0 Persistence Time: 1.49e+004 hr
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