ChemSpider 2D Image | N'-{[4-(2-Methyl-2-propanyl)phenoxy]acetyl}-3-phenylpropanehydrazide | C21H26N2O3

N'-{[4-(2-Methyl-2-propanyl)phenoxy]acetyl}-3-phenylpropanehydrazide

  • Molecular FormulaC21H26N2O3
  • Average mass354.443 Da
  • Monoisotopic mass354.194336 Da
  • ChemSpider ID2380999

More details:

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

Benzenepropanoic acid, 2-[2-[4-(1,1-dimethylethyl)phenoxy]acetyl]hydrazide [ACD/Index Name]
N'-{[4-(2-Methyl-2-propanyl)phenoxy]acetyl}-3-phenylpropanehydrazide [ACD/IUPAC Name]
N'-{[4-(2-Methyl-2-propanyl)phenoxy]acetyl}-3-phenylpropanhydrazid [German] [ACD/IUPAC Name]
N'-{2-[4-(2-Méthyl-2-propanyl)phénoxy]acétyl}-3-phénylpropanehydrazide [French] [ACD/IUPAC Name]
2-[4-(tert-butyl)phenoxy]-N'-(3-phenylpropanoyl)acetohydrazide
333433-68-4 [RN]
3-Phenyl-propionic acid N'-[2-(4-tert-butyl-phenoxy)-acetyl]-hydrazide
MFCD01609920
N'-[(4-tert-butylphenoxy)acetyl]-3-phenylpropanehydrazide
N'-[(4-tert-butylphenoxy)acetyl]-3-phenylpropanohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01207424 [DBID]
MLS000562628 [DBID]
SMR000176646 [DBID]
ZINC04698586 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 587.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.7±3.0 kJ/mol
    Flash Point: 309.0±30.1 °C
    Index of Refraction: 1.550
    Molar Refractivity: 101.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 160.13
    ACD/KOC (pH 5.5): 1316.92
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 159.99
    ACD/KOC (pH 7.4): 1315.76
    Polar Surface Area: 67 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 318.7±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-012  (Modified Grain method)
    Subcooled liquid VP: 5E-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):  1.355
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.287 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.194E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -10.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7095
   Biowin2 (Non-Linear Model)     :   0.7062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0928  (months      )
   Biowin4 (Primary Survey Model) :   3.1964  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3342
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2693
 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):  6.67E-008 Pa (5E-010 mm Hg)
  Log Koa (Koawin est  ): 14.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45 
       Octanol/air (Koa) model:  52.6 
   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 =  50.9218 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.521 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    :  8.328E+004
      Log Koc:  4.921 

 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 = 2.576 (BCF = 376.5)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.43E+008  hours   (2.262E+007 days)
    Half-Life from Model Lake : 5.924E+009  hours   (2.468E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.0211          5.04         1000       
   Water     8.89            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  4.88            1.3e+004     0          
     Persistence Time: 2.67e+003 hr

    Click to predict properties on the Chemicalize site


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