Try beta.chemspider
- Double-bond stereo
4-(Dimethylamino)-N'-[(3Z)-2-oxo-1-(1-pyrrolidinylmethyl)-1,2-dihydro-3H-indol-3-ylidene]benzohydrazide
CN(C)c1ccc(cc1)C(=O)N/N=C\2/c3ccccc3N(C2=O)CN4CCCC4
InChI=1S/C22H25N5O2/c1-25(2)17-11-9-16(10-12-17)21(28)24-23-20-18-7-3-4-8-19(18)27(22(20)29)15-26-13-5-6-14-26/h3-4,7-12H,5-6,13-15H2,1-2H3,(H,24,28)/b23-20-
HEHZBMRPZYVYMJ-ATJXCDBQSA-N
CSID:4796647, http://www.chemspider.com/Chemical-Structure.4796647.html (accessed 16:23, Apr 25, 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) = 2.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.87 (Adapted Stein & Brown method) Melting Pt (deg C): 262.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-013 (Modified Grain method) Subcooled liquid VP: 4.88E-011 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): 63.6 log Kow used: 2.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 880.62 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.28E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.881E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.03 (KowWin est) Log Kaw used: -11.031 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3608 Biowin2 (Non-Linear Model) : 0.0133 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7702 (months ) Biowin4 (Primary Survey Model) : 2.9124 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3006 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2581 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): 6.51E-009 Pa (4.88E-011 mm Hg) Log Koa (Koawin est ): 13.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 461 Octanol/air (Koa) model: 2.82 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 325.1273 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.686 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 3.599E+004 Log Koc: 4.556 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 = 0.865 (BCF = 7.322) log Kow used: 2.03 (estimated) Volatilization from Water: Henry LC: 2.28E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.081E+009 hours (2.117E+008 days) Half-Life from Model Lake : 5.543E+010 hours (2.309E+009 days) Removal In Wastewater Treatment: Total removal: 2.27 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.18 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 0.02 0.79 1000 Water 26.4 1.44e+003 1000 Soil 73.5 2.88e+003 1000 Sediment 0.108 1.3e+004 0 Persistence Time: 1.34e+003 hr
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