ChemSpider 2D Image | MFCD03091248 | C20H23ClN4O2

MFCD03091248

  • Molecular FormulaC20H23ClN4O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5274962

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Piperazineacetic acid, 4-[(2-chlorophenyl)methyl]-, 2-[(1E,2E)-3-(2-furanyl)-2-propen-1-ylidene]hydrazide [ACD/Index Name]
2-[4-(2-Chlorbenzyl)-1-piperazinyl]-N'-[(1E,2E)-3-(2-furyl)-2-propen-1-yliden]acetohydrazid [German] [ACD/IUPAC Name]
2-[4-(2-Chlorobenzyl)-1-piperazinyl]-N'-[(1E,2E)-3-(2-furyl)-2-propen-1-ylidene]acetohydrazide [ACD/IUPAC Name]
2-[4-(2-Chlorobenzyl)-1-pipérazinyl]-N'-[(1E,2E)-3-(2-furyl)-2-propén-1-ylidène]acétohydrazide [French] [ACD/IUPAC Name]
MFCD03091248
2-(4-(2-CL-BENZYL)-1-PIPERAZINYL)-N'-(3-(2-FURYL)-2-PROPENYLIDENE)ACETOHYDRAZIDE
2-[4-(2-Chlorobenzyl)piperazin-1-yl]-N'-[(1E,2E)-3-(2-furyl)prop-2-en-1-ylidene]acetohydrazide
2-[4-(2-chlorobenzyl)piperazin-1-yl]-N'-[(1E,2E)-3-(furan-2-yl)prop-2-en-1-ylidene]acetohydrazide
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]acetamide
315198-96-0 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-011  (Modified Grain method)
    Subcooled liquid VP: 3.05E-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):  23.98
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8156 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 :   3.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.033E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -13.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0296
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6280  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5482  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5105
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1582
 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):  4.07E-007 Pa (3.05E-009 mm Hg)
  Log Koa (Koawin est  ): 16.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38 
       Octanol/air (Koa) model:  7.21E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.5244 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 301.1244 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.237 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   25.575 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.223E+006
      Log Koc:  6.088 

 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 = 1.272 (BCF = 18.71)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.813E+012  hours   (1.589E+011 days)
    Half-Life from Model Lake :  4.16E+013  hours   (1.733E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       3.71e-007       0.719        1000       
   Water     11.3            4.32e+003    1000       
   Soil      88.6            8.64e+003    1000       
   Sediment  0.115           3.89e+004    0          
     Persistence Time: 4.94e+003 hr

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