ChemSpider 2D Image | 2-(4-Chloro-2-methylphenoxy)-N'-[(2-isopropyl-5-methylphenoxy)acetyl]acetohydrazide | C21H25ClN2O4

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

  • Molecular FormulaC21H25ClN2O4
  • Average mass404.887 Da
  • Monoisotopic mass404.150299 Da
  • ChemSpider ID1404271

More details:

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

2-(4-Chlor-2-methylphenoxy)-N'-[(2-isopropyl-5-methylphenoxy)acetyl]acetohydrazid [German] [ACD/IUPAC Name]
2-(4-Chloro-2-methylphenoxy)-N'-[(2-isopropyl-5-methylphenoxy)acetyl]acetohydrazide [ACD/IUPAC Name]
2-(4-Chloro-2-méthylphénoxy)-N'-[2-(2-isopropyl-5-méthylphénoxy)acétyl]acétohydrazide [French] [ACD/IUPAC Name]
Acetic acid, 2-(4-chloro-2-methylphenoxy)-, 2-[2-[5-methyl-2-(1-methylethyl)phenoxy]acetyl]hydrazide [ACD/Index Name]
N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2-(2-isopropyl-5-methylphenoxy)acetohydrazide
N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2-[5-methyl-2-(propan-2-yl)phenoxy]acetohydrazide
(2-Isopropyl-5-methyl-phenoxy)-acetic acid N'-[2-(4-chloro-2-methyl-phenoxy)-acetyl]-hydrazide
2-(4-chloro-2-methylphenoxy)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide
2-(4-CHLORO-2-METHYLPHENOXY)-N`-[2-(2-ISOPROPYL-5-METHYLPHENOXY)ACETYL]ACETOHYDRAZIDE
2-(4-CHLORO-2-METHYLPHENOXY)-N`-{2-[5-METHYL-2-(PROPAN-2-YL)PHENOXY]ACETYL}ACETOHYDRAZIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41044454 [DBID]
ZINC02134932 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 637.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.2±3.0 kJ/mol
    Flash Point: 339.5±31.5 °C
    Index of Refraction: 1.559
    Molar Refractivity: 109.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 472.04
    ACD/KOC (pH 5.5): 2855.16
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 470.71
    ACD/KOC (pH 7.4): 2847.13
    Polar Surface Area: 77 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 337.8±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-013  (Modified Grain method)
    Subcooled liquid VP: 6.03E-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):  0.1337
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.604 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.336E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -10.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8002
   Biowin2 (Non-Linear Model)     :   0.8133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7570  (months      )
   Biowin4 (Primary Survey Model) :   3.0469  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2466
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7148
 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):  8.04E-009 Pa (6.03E-011 mm Hg)
  Log Koa (Koawin est  ): 15.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  373 
       Octanol/air (Koa) model:  1.79E+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 =  97.3447 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.319 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    :  5.804E+004
      Log Koc:  4.764 

 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 = 3.204 (BCF = 1598)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.983E+009  hours   (1.243E+008 days)
    Half-Life from Model Lake : 3.254E+010  hours   (1.356E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.0213          2.64         1000       
   Water     6.9             1.44e+003    1000       
   Soil      68.6            2.88e+003    1000       
   Sediment  24.5            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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