Found 834 results

Search term: MF = 'C_{22}H_{20}ClN_{5}O'
ChemSpider 2D Image | 1-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethyl-3-pyrrolyl]-N-(1,2,4-triazol-4-yl)methanimine | C22H20ClN5O

1-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethyl-3-pyrrolyl]-N-(1,2,4-triazol-4-yl)methanimine

  • Molecular FormulaC22H20ClN5O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5258465

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(1-{4-[(4-Chlorbenzyl)oxy]phenyl}-2,5-dimethyl-1H-pyrrol-3-yl)-N-(4H-1,2,4-triazol-4-yl)methanimin [German] [ACD/IUPAC Name]
(E)-1-(1-{4-[(4-Chlorobenzyl)oxy]phenyl}-2,5-dimethyl-1H-pyrrol-3-yl)-N-(4H-1,2,4-triazol-4-yl)methanimine [ACD/IUPAC Name]
(E)-1-(1-{4-[(4-Chlorobenzyl)oxy]phényl}-2,5-diméthyl-1H-pyrrol-3-yl)-N-(4H-1,2,4-triazol-4-yl)méthanimine [French] [ACD/IUPAC Name]
1-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethyl-3-pyrrolyl]-N-(1,2,4-triazol-4-yl)methanimine
4H-1,2,4-Triazol-4-amine, N-[(1E)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethyl-1H-pyrrol-3-yl]methylene]- [ACD/Index Name]
N-[(E)-(1-{4-[(4-Chlorobenzyl)oxy]phenyl}-2,5-dimethyl-1H-pyrrol-3-yl)methylene]-4H-1,2,4-triazol-4-amine
(E)-1-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
{1-[4-(4-Chloro-benzyloxy)-phenyl]-2,5-dimethyl-1H-pyrrol-3-ylmethylene}-[1,2,4]triazol-4-yl-amine
1-[1-[4-[(4-Chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
597544-84-8 [RN]
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    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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-011  (Modified Grain method)
    Subcooled liquid VP: 4.16E-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):  0.3164
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58399 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.692E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -12.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6131
   Biowin2 (Non-Linear Model)     :   0.2030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8878  (months      )
   Biowin4 (Primary Survey Model) :   3.0369  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1861
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1557
 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):  5.55E-007 Pa (4.16E-009 mm Hg)
  Log Koa (Koawin est  ): 17.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.41 
       Octanol/air (Koa) model:  8.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.9094 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.993E+007
      Log Koc:  7.476 

 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 = 2.861 (BCF = 725.8)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.168E+011  hours   (1.737E+010 days)
    Half-Life from Model Lake : 4.547E+012  hours   (1.895E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       3.93e-006       1.23         1000       
   Water     7.39            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  9.63            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

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