ChemSpider 2D Image | 2-(4-Bromophenoxy)-N'-[(2-isopropyl-5-methylphenoxy)acetyl]acetohydrazide | C20H23BrN2O4

2-(4-Bromophenoxy)-N'-[(2-isopropyl-5-methylphenoxy)acetyl]acetohydrazide

  • Molecular FormulaC20H23BrN2O4
  • Average mass435.312 Da
  • Monoisotopic mass434.084106 Da
  • ChemSpider ID2067740

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

2-(4-Bromophenoxy)-N'-[(2-isopropyl-5-methylphenoxy)acetyl]acetohydrazide [ACD/IUPAC Name]
2-(4-Bromophénoxy)-N'-[2-(2-isopropyl-5-méthylphénoxy)acétyl]acétohydrazide [French] [ACD/IUPAC Name]
2-(4-Bromphenoxy)-N'-[(2-isopropyl-5-methylphenoxy)acetyl]acetohydrazid [German] [ACD/IUPAC Name]
Acetic acid, 2-(4-bromophenoxy)-, 2-[2-[5-methyl-2-(1-methylethyl)phenoxy]acetyl]hydrazide [ACD/Index Name]
N'-[2-(4-bromophenoxy)acetyl]-2-(2-isopropyl-5-methylphenoxy)acetohydrazide
N'-[2-(4-bromophenoxy)acetyl]-2-[5-methyl-2-(propan-2-yl)phenoxy]acetohydrazide
(4-Bromo-phenoxy)-acetic acid N'-[2-(2-isopropyl-5-methyl-phenoxy)-acetyl]-hydrazide
2-(4-bromophenoxy)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide
2-(4-bromophenoxy)-N'-{[5-methyl-2-(propan-2-yl)phenoxy]acetyl}acetohydrazide
302559-12-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11480403 [DBID]
BAS 00581897 [DBID]
ZINC04283622 [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: 644.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.1±3.0 kJ/mol
    Flash Point: 343.7±31.5 °C
    Index of Refraction: 1.571
    Molar Refractivity: 107.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.77
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 440.51
    ACD/KOC (pH 5.5): 2717.34
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 439.26
    ACD/KOC (pH 7.4): 2709.64
    Polar Surface Area: 77 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 325.8±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-013  (Modified Grain method)
    Subcooled liquid VP: 5.88E-011 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):  0.1563
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.644E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -11.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8031
   Biowin2 (Non-Linear Model)     :   0.6900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8352  (months      )
   Biowin4 (Primary Survey Model) :   3.0833  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2098
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0362
 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):  7.84E-009 Pa (5.88E-011 mm Hg)
  Log Koa (Koawin est  ): 15.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  383 
       Octanol/air (Koa) model:  1.83E+003 
   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 =  95.6754 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.342 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    :  3.51E+004
      Log Koc:  4.545 

 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 = 2.971 (BCF = 936)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.329E+009  hours   (2.637E+008 days)
    Half-Life from Model Lake : 6.905E+010  hours   (2.877E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.0154          2.68         1000       
   Water     7.83            1.44e+003    1000       
   Soil      77.8            2.88e+003    1000       
   Sediment  14.3            1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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