ChemSpider 2D Image | N'-[(4-Bromo-2-methylphenoxy)acetyl]-4-(2-methyl-2-propanyl)benzohydrazide | C20H23BrN2O3

N'-[(4-Bromo-2-methylphenoxy)acetyl]-4-(2-methyl-2-propanyl)benzohydrazide

  • Molecular FormulaC20H23BrN2O3
  • Average mass419.312 Da
  • Monoisotopic mass418.089203 Da
  • ChemSpider ID898507

More details:

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

Benzoic acid, 4-(1,1-dimethylethyl)-, 2-[2-(4-bromo-2-methylphenoxy)acetyl]hydrazide [ACD/Index Name]
N'-[(4-Brom-2-methylphenoxy)acetyl]-4-(2-methyl-2-propanyl)benzohydrazid [German] [ACD/IUPAC Name]
N'-[(4-Bromo-2-methylphenoxy)acetyl]-4-(2-methyl-2-propanyl)benzohydrazide [ACD/IUPAC Name]
N'-[2-(4-Bromo-2-méthylphénoxy)acétyl]-4-(2-méthyl-2-propanyl)benzohydrazide [French] [ACD/IUPAC Name]
331838-09-6 [RN]
4-tert-Butyl-benzoic acid N'-[2-(4-bromo-2-methyl-phenoxy)-acetyl]-hydrazide
AC1LKPFR
AGN-PC-0JZSZ4
ARONIS003330
GDDITZCEZGXSPG-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/11149003 [DBID]
BAS 00610131 [DBID]
ZINC00722439 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 600.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.3±3.0 kJ/mol
    Flash Point: 316.7±31.5 °C
    Index of Refraction: 1.572
    Molar Refractivity: 105.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.27
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 618.20
    ACD/KOC (pH 5.5): 3463.29
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 617.29
    ACD/KOC (pH 7.4): 3458.23
    Polar Surface Area: 67 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 319.8±3.0 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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-013  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  0.0576
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.991E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -10.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4402
   Biowin2 (Non-Linear Model)     :   0.0287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7914  (months      )
   Biowin4 (Primary Survey Model) :   2.9444  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3291
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5726
 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):  2.13E-008 Pa (1.6E-010 mm Hg)
  Log Koa (Koawin est  ): 15.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  141 
       Octanol/air (Koa) model:  893 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3823 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.687 Hrs
   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    :  2.734E+004
      Log Koc:  4.437 

 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 = 3.452 (BCF = 2834)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.266E+008  hours   (3.028E+007 days)
    Half-Life from Model Lake : 7.927E+009  hours   (3.303E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.0338          9.37         1000       
   Water     4.9             1.44e+003    1000       
   Soil      61.2            2.88e+003    1000       
   Sediment  33.9            1.3e+004     0          
     Persistence Time: 3.66e+003 hr

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