ChemSpider 2D Image | 3-Chloro-N'-[(1-naphthyloxy)acetyl]benzohydrazide | C19H15ClN2O3

3-Chloro-N'-[(1-naphthyloxy)acetyl]benzohydrazide

  • Molecular FormulaC19H15ClN2O3
  • Average mass354.787 Da
  • Monoisotopic mass354.077118 Da
  • ChemSpider ID3716243

More details:

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

3-Chlor-N'-[(1-naphthyloxy)acetyl]benzohydrazid [German] [ACD/IUPAC Name]
3-Chloro-N'-[(1-naphthyloxy)acetyl]benzohydrazide [ACD/IUPAC Name]
3-Chloro-N'-[2-(1-naphtyloxy)acétyl]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 3-chloro-, 2-[2-(1-naphthalenyloxy)acetyl]hydrazide [ACD/Index Name]
3-Chloro-benzoic acid N'-[2-(naphthalen-1-yloxy)-acetyl]-hydrazide
3-chloro-N'-(2-naphthalen-1-yloxyacetyl)benzohydrazide
3-chloro-N'-[(naphthalen-1-yloxy)acetyl]benzohydrazide
3-chloro-N'-[2-(1-naphthyloxy)acetyl]benzohydrazide
3-CHLORO-N`-[2-(NAPHTHALEN-1-YLOXY)ACETYL]BENZOHYDRAZIDE
443672-92-2 [RN]
More...

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

ZINC04673190 [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: 649.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.7±3.0 kJ/mol
    Flash Point: 346.5±31.5 °C
    Index of Refraction: 1.649
    Molar Refractivity: 97.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 184.48
    ACD/KOC (pH 5.5): 1457.35
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 183.67
    ACD/KOC (pH 7.4): 1450.97
    Polar Surface Area: 67 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 266.7±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-013  (Modified Grain method)
    Subcooled liquid VP: 7.56E-011 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):  2.891
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.375E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -11.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5281
   Biowin2 (Non-Linear Model)     :   0.1423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1504  (months      )
   Biowin4 (Primary Survey Model) :   3.2476  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3751
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4119
 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):  1.01E-008 Pa (7.56E-011 mm Hg)
  Log Koa (Koawin est  ): 15.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  298 
       Octanol/air (Koa) model:  424 
   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 = 215.8512 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 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    :  2.626E+004
      Log Koc:  4.419 

 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 = 2.277 (BCF = 189.3)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.05E+010  hours   (4.376E+008 days)
    Half-Life from Model Lake : 1.146E+011  hours   (4.774E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.00775         1.19         1000       
   Water     9.81            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  2.14            1.3e+004     0          
     Persistence Time: 2.47e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement