ChemSpider 2D Image | N-[4-({2-[(1-Naphthyloxy)acetyl]hydrazino}carbonyl)phenyl]cyclohexanecarboxamide | C26H27N3O4

N-[4-({2-[(1-Naphthyloxy)acetyl]hydrazino}carbonyl)phenyl]cyclohexanecarboxamide

  • Molecular FormulaC26H27N3O4
  • Average mass445.510 Da
  • Monoisotopic mass445.200165 Da
  • ChemSpider ID875297

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

Benzoic acid, 4-[(cyclohexylcarbonyl)amino]-, 2-[2-(1-naphthalenyloxy)acetyl]hydrazide [ACD/Index Name]
N-(4-{N'-[2-(naphthalen-1-yloxy)acetyl]hydrazinecarbonyl}phenyl)cyclohexanecarboxamide
N-[4-({2-[(1-Naphthyloxy)acetyl]hydrazino}carbonyl)phenyl]cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-[4-({2-[(1-Naphthyloxy)acetyl]hydrazino}carbonyl)phenyl]cyclohexanecarboxamide [ACD/IUPAC Name]
N-[4-({2-[2-(1-Naphtyloxy)acétyl]hydrazino}carbonyl)phényl]cyclohexanecarboxamide [French] [ACD/IUPAC Name]
443646-17-1 [RN]
AC1LK81Z
AGN-PC-0JZDKN
AKOS000492222
ARONIS002507
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41328676 [DBID]
ZINC00674948 [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: 787.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 114.5±3.0 kJ/mol
    Flash Point: 429.8±32.9 °C
    Index of Refraction: 1.647
    Molar Refractivity: 127.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 321.07
    ACD/KOC (pH 5.5): 2166.82
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 320.65
    ACD/KOC (pH 7.4): 2164.02
    Polar Surface Area: 97 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 350.3±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  763.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.62E-019  (Modified Grain method)
    Subcooled liquid VP: 3.23E-015 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):  0.1882
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.721 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.996E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -16.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8775
   Biowin2 (Non-Linear Model)     :   0.8351
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1023  (months      )
   Biowin4 (Primary Survey Model) :   3.4875  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4135
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1381
 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):  4.31E-013 Pa (3.23E-015 mm Hg)
  Log Koa (Koawin est  ): 21.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E+006 
       Octanol/air (Koa) model:  8.07E+008 
   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 = 241.9931 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.530 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    :  8.711E+004
      Log Koc:  4.940 

 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 = 2.841 (BCF = 692.9)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.175E+015  hours   (1.74E+014 days)
    Half-Life from Model Lake : 4.555E+016  hours   (1.898E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.000975        1.06         1000       
   Water     7.59            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  9.44            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

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