ChemSpider 2D Image | N'-[(4-Chloro-3-methylphenoxy)acetyl]-4-biphenylcarbohydrazide | C22H19ClN2O3

N'-[(4-Chloro-3-methylphenoxy)acetyl]-4-biphenylcarbohydrazide

  • Molecular FormulaC22H19ClN2O3
  • Average mass394.851 Da
  • Monoisotopic mass394.108429 Da
  • ChemSpider ID3171160

More details:

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

[1,1'-Biphenyl]-4-carboxylic acid, 2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazide [ACD/Index Name]
N'-[(4-Chlor-3-methylphenoxy)acetyl]-4-biphenylcarbohydrazid [German] [ACD/IUPAC Name]
N'-[(4-Chloro-3-methylphenoxy)acetyl]-4-biphenylcarbohydrazide [ACD/IUPAC Name]
N'-[2-(4-Chloro-3-méthylphénoxy)acétyl]-4-biphénylcarbohydrazide [French] [ACD/IUPAC Name]
2-(4-chloro-3-methylphenoxy)-N-[(4-phenylphenyl)carbonylamino]acetamide
658048-61-4 [RN]
Biphenyl-4-carboxylic acid N'-[2-(4-chloro-3-methyl-phenoxy)-acetyl]-hydrazide
MFCD03629207
N'-[2-(4-chloro-3-methylphenoxy)acetyl][1,1'-biphenyl]-4-carbohydrazide
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-4-biphenylcarbohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04689463 [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: 662.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.5±3.0 kJ/mol
    Flash Point: 354.6±31.5 °C
    Index of Refraction: 1.609
    Molar Refractivity: 108.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 621.14
    ACD/KOC (pH 5.5): 3475.09
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 620.07
    ACD/KOC (pH 7.4): 3469.10
    Polar Surface Area: 67 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 314.1±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-014  (Modified Grain method)
    Subcooled liquid VP: 7.2E-012 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):  0.1763
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5878 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.477E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -11.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6918
   Biowin2 (Non-Linear Model)     :   0.5027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0090  (months      )
   Biowin4 (Primary Survey Model) :   3.1262  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4447
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6609
 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):  9.6E-010 Pa (7.2E-012 mm Hg)
  Log Koa (Koawin est  ): 16.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12E+003 
       Octanol/air (Koa) model:  6.58E+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 =  38.2751 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.353 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    :  1.447E+005
      Log Koc:  5.160 

 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 = 3.151 (BCF = 1417)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.273E+010  hours   (5.304E+008 days)
    Half-Life from Model Lake : 1.389E+011  hours   (5.786E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       0.0453          6.71         1000       
   Water     7.1             1.44e+003    1000       
   Soil      71.2            2.88e+003    1000       
   Sediment  21.7            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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