ChemSpider 2D Image | 2-(4-Bromo-2-isopropyl-5-methylphenoxy)-N'-{(E)-[4-(dimethylamino)phenyl]methylene}acetohydrazide | C21H26BrN3O2

2-(4-Bromo-2-isopropyl-5-methylphenoxy)-N'-{(E)-[4-(dimethylamino)phenyl]methylene}acetohydrazide

  • Molecular FormulaC21H26BrN3O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5281062

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(4-Brom-2-isopropyl-5-methylphenoxy)-N'-{(E)-[4-(dimethylamino)phenyl]methylen}acetohydrazid [German] [ACD/IUPAC Name]
2-(4-Bromo-2-isopropyl-5-methylphenoxy)-N'-{(E)-[4-(dimethylamino)phenyl]methylene}acetohydrazide [ACD/IUPAC Name]
2-(4-Bromo-2-isopropyl-5-méthylphénoxy)-N'-{(E)-[4-(diméthylamino)phényl]méthylène}acétohydrazide [French] [ACD/IUPAC Name]
Acetic acid, 2-[4-bromo-5-methyl-2-(1-methylethyl)phenoxy]-, 2-[(1E)-[4-(dimethylamino)phenyl]methylene]hydrazide [ACD/Index Name]
2-(4-BROMO-2-ISOPROPYL-5-METHYLPHENOXY)-N`-[(1E)-[4-(DIMETHYLAMINO)PHENYL]METHYLIDENE]ACETOHYDRAZIDE
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
2-[4-BROMO-5-METHYL-2-(PROPAN-2-YL)PHENOXY]-N`-[(1E)-[4-(DIMETHYLAMINO)PHENYL]METHYLIDENE]ACETOHYDRAZIDE
2-[4-bromo-5-methyl-2-(propan-2-yl)phenoxy]-N'-{(E)-[4-(dimethylamino)phenyl]methylidene}acetohydrazide
339217-92-4 [RN]
N-{(1E)-2-[4-(dimethylamino)phenyl]-1-azavinyl}-2-[4-bromo-5-methyl-2-(methylethyl)phenoxy]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0209/0009361 [DBID]
AG-205/07770052 [DBID]

    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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-011  (Modified Grain method)
    Subcooled liquid VP: 3.5E-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):  0.0271
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6965 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.723E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -10.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4674
   Biowin2 (Non-Linear Model)     :   0.0259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6451  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7225  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1746
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3457
 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):  4.67E-007 Pa (3.5E-009 mm Hg)
  Log Koa (Koawin est  ): 16.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43 
       Octanol/air (Koa) model:  2.84E+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 = 216.6532 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8.624E+004
      Log Koc:  4.936 

 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 = 3.674 (BCF = 4722)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.205E+009  hours   (5.022E+007 days)
    Half-Life from Model Lake : 1.315E+010  hours   (5.479E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       0.000421        1.18         1000       
   Water     1.69            4.32e+003    1000       
   Soil      65.9            8.64e+003    1000       
   Sediment  32.4            3.89e+004    0          
     Persistence Time: 1.15e+004 hr

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