ChemSpider 2D Image | 2-(2-Bromo-4-isopropylphenoxy)-N'-[(E)-1-naphthylmethylene]acetohydrazide | C22H21BrN2O2

2-(2-Bromo-4-isopropylphenoxy)-N'-[(E)-1-naphthylmethylene]acetohydrazide

  • Molecular FormulaC22H21BrN2O2
  • Average mass425.318 Da
  • Monoisotopic mass424.078644 Da
  • ChemSpider ID7937439

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(2-Brom-4-isopropylphenoxy)-N'-[(E)-1-naphthylmethylen]acetohydrazid [German] [ACD/IUPAC Name]
2-(2-Bromo-4-isopropylphenoxy)-N'-[(E)-1-naphthylmethylene]acetohydrazide [ACD/IUPAC Name]
2-(2-Bromo-4-isopropylphénoxy)-N'-[(E)-1-naphtylméthylène]acétohydrazide [French] [ACD/IUPAC Name]
Acetic acid, 2-[2-bromo-4-(1-methylethyl)phenoxy]-, 2-[(1E)-1-naphthalenylmethylene]hydrazide [ACD/Index Name]
(2-Bromo-4-isopropyl-phenoxy)-acetic acid naphthalen-1-ylmethylene-hydrazide
2-(2-bromo-4-isopropylphenoxy)-N'-[(1E)-1-naphthylmethylene]acetohydrazide
2-(2-bromo-4-isopropylphenoxy)-N'-[(E)-1-naphthylmethylidene]acetohydrazide
2-(2-BROMO-4-ISOPROPYLPHENOXY)-N`-[(1E)-NAPHTHALEN-1-YLMETHYLIDENE]ACETOHYDRAZIDE
2-(2-bromo-4-propan-2-ylphenoxy)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
2-[2-bromo-4-(propan-2-yl)phenoxy]-N'-[(E)-naphthalen-1-ylmethylidene]acetohydrazide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.604
    Molar Refractivity: 111.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.74
    ACD/LogD (pH 5.5): 5.80
    ACD/BCF (pH 5.5): 15203.78
    ACD/KOC (pH 5.5): 34278.99
    ACD/LogD (pH 7.4): 5.80
    ACD/BCF (pH 7.4): 15203.16
    ACD/KOC (pH 7.4): 34277.59
    Polar Surface Area: 51 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 43.0±7.0 dyne/cm
    Molar Volume: 325.1±7.0 cm3

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

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-012  (Modified Grain method)
    Subcooled liquid VP: 8.07E-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):  0.01235
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036974 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.704E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -9.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6213
   Biowin2 (Non-Linear Model)     :   0.1320
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9903  (months      )
   Biowin4 (Primary Survey Model) :   3.0892  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0783
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1216
 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):  1.08E-007 Pa (8.07E-010 mm Hg)
  Log Koa (Koawin est  ): 15.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.9 
       Octanol/air (Koa) model:  1.45E+003 
   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 =  72.6497 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.767 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.269E+006
      Log Koc:  6.104 

 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 = 4.021 (BCF = 1.051e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.156E+008  hours   (8.984E+006 days)
    Half-Life from Model Lake : 2.352E+009  hours   (9.801E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       0.0144          3.53         1000       
   Water     2.3             1.44e+003    1000       
   Soil      43.8            2.88e+003    1000       
   Sediment  53.8            1.3e+004     0          
     Persistence Time: 4.79e+003 hr

    Click to predict properties on the Chemicalize site


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