ChemSpider 2D Image | N-[4-({2-[(4-tert-butylphenoxy)acetyl]hydrazino}carbonyl)phenyl]cyclopropanecarboxamide | C23H27N3O4

N-[4-({2-[(4-tert-butylphenoxy)acetyl]hydrazino}carbonyl)phenyl]cyclopropanecarboxamide

  • Molecular FormulaC23H27N3O4
  • Average mass409.478 Da
  • Monoisotopic mass409.200165 Da
  • ChemSpider ID875172

More details:

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

Benzoic acid, 4-[(cyclopropylcarbonyl)amino]-, 2-[2-[4-(1,1-dimethylethyl)phenoxy]acetyl]hydrazide [ACD/Index Name]
N-[4-({2-[(4-tert-butylphenoxy)acetyl]hydrazino}carbonyl)phenyl]cyclopropanecarboxamide
N-{4-[(2-{[4-(2-Methyl-2-propanyl)phenoxy]acetyl}hydrazino)carbonyl]phenyl}cyclopropancarboxamid [German] [ACD/IUPAC Name]
N-{4-[(2-{[4-(2-Methyl-2-propanyl)phenoxy]acetyl}hydrazino)carbonyl]phenyl}cyclopropanecarboxamide [ACD/IUPAC Name]
N-{4-[(2-{2-[4-(2-Méthyl-2-propanyl)phénoxy]acétyl}hydrazino)carbonyl]phényl}cyclopropanecarboxamide [French] [ACD/IUPAC Name]
2-[4-(tert-butyl)phenoxy]-N-{[4-(cyclopropylcarbonylamino)phenyl]carbonylamino}acetamide
496778-21-3 [RN]
AC1LK7R1
AGN-PC-0JZDHD
AKOS000493849
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41104114 [DBID]
ZINC00674694 [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: 711.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.0±3.0 kJ/mol
    Flash Point: 383.9±32.9 °C
    Index of Refraction: 1.609
    Molar Refractivity: 114.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 46.55
    ACD/KOC (pH 5.5): 543.86
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 46.49
    ACD/KOC (pH 7.4): 543.22
    Polar Surface Area: 97 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 55.5±3.0 dyne/cm
    Molar Volume: 329.7±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-016  (Modified Grain method)
    Subcooled liquid VP: 3.2E-013 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: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  162.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.050E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -15.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7107
   Biowin2 (Non-Linear Model)     :   0.6012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9698  (months      )
   Biowin4 (Primary Survey Model) :   3.3861  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3213
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0647
 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):  4.27E-011 Pa (3.2E-013 mm Hg)
  Log Koa (Koawin est  ): 19.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E+004 
       Octanol/air (Koa) model:  1.3E+007 
   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 =  53.1146 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.417 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    :  8740
      Log Koc:  3.942 

 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 = 2.271 (BCF = 186.7)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.537E+014  hours   (1.474E+013 days)
    Half-Life from Model Lake : 3.858E+015  hours   (1.608E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       9.99e-005       4.83         1000       
   Water     8.67            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.84            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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