ChemSpider 2D Image | N'-[(1-Naphthyloxy)acetyl]-4-biphenylcarbohydrazide | C25H20N2O3

N'-[(1-Naphthyloxy)acetyl]-4-biphenylcarbohydrazide

  • Molecular FormulaC25H20N2O3
  • Average mass396.438 Da
  • Monoisotopic mass396.147400 Da
  • ChemSpider ID872707

More details:

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

[1,1'-Biphenyl]-4-carboxylic acid, 2-[2-(1-naphthalenyloxy)acetyl]hydrazide [ACD/Index Name]
N'-[(1-Naphthyloxy)acetyl]-4-biphenylcarbohydrazid [German] [ACD/IUPAC Name]
N'-[(1-Naphthyloxy)acetyl]-4-biphenylcarbohydrazide [ACD/IUPAC Name]
N'-[2-(1-Naphthyloxy)acetyl]biphenyl-4-carbohydrazide
N'-[2-(1-Naphtyloxy)acétyl]-4-biphénylcarbohydrazide [French] [ACD/IUPAC Name]
2-naphthyloxy-N-[(4-phenylphenyl)carbonylamino]acetamide
443733-56-0 [RN]
AC1LK1EH
AGN-PC-0JZBRV
AKOS000492486
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/12810550 [DBID]
ZINC00670505 [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: 700.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.6±3.0 kJ/mol
    Flash Point: 377.5±32.9 °C
    Index of Refraction: 1.651
    Molar Refractivity: 116.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.97
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 834.51
    ACD/KOC (pH 5.5): 4292.96
    ACD/LogD (pH 7.4): 4.15
    ACD/BCF (pH 7.4): 833.27
    ACD/KOC (pH 7.4): 4286.63
    Polar Surface Area: 67 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 320.0±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-016  (Modified Grain method)
    Subcooled liquid VP: 6.03E-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):  0.1778
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.681E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -12.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8188
   Biowin2 (Non-Linear Model)     :   0.8064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2870  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4641
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2686
 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-011 Pa (6.03E-013 mm Hg)
  Log Koa (Koawin est  ): 17.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.73E+004 
       Octanol/air (Koa) model:  5.38E+004 
   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 = 221.7483 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.579 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    :  6.126E+005
      Log Koc:  5.787 

 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 = 3.139 (BCF = 1378)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.07E+011  hours   (4.456E+009 days)
    Half-Life from Model Lake : 1.167E+012  hours   (4.861E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.031           1.16         1000       
   Water     11.1            900          1000       
   Soil      64              1.8e+003     1000       
   Sediment  24.8            8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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