ChemSpider 2D Image | 2-Chloro-N'-[3,5-dichloro-4-(2-naphthylmethoxy)benzylidene]nicotinohydrazide | C24H16Cl3N3O2

2-Chloro-N'-[3,5-dichloro-4-(2-naphthylmethoxy)benzylidene]nicotinohydrazide

  • Molecular FormulaC24H16Cl3N3O2
  • Average mass484.762 Da
  • Monoisotopic mass483.030823 Da
  • ChemSpider ID3472544

More details:

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

2-Chloro-N'-[3,5-dichloro-4-(2-naphthylmethoxy)benzylidene]nicotinohydrazide [ACD/IUPAC Name]
2-Chloro-N'-[3,5-dichloro-4-(2-naphtylméthoxy)benzylidène]nicotinohydrazide [French] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 2-chloro-, 2-[[3,5-dichloro-4-(2-naphthalenylmethoxy)phenyl]methylene]hydrazide [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.652
Molar Refractivity: 128.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 6.34
ACD/BCF (pH 5.5): 38942.35
ACD/KOC (pH 5.5): 67205.08
ACD/LogD (pH 7.4): 6.34
ACD/BCF (pH 7.4): 38819.75
ACD/KOC (pH 7.4): 66993.49
Polar Surface Area: 64 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 350.4±7.0 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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.25E-015  (Modified Grain method)
    Subcooled liquid VP: 4.27E-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):  0.01089
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027312 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.49E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.661E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -12.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0532
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2358  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7107  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5166
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6711
 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):  5.69E-010 Pa (4.27E-012 mm Hg)
  Log Koa (Koawin est  ): 18.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E+003 
       Octanol/air (Koa) model:  4.61E+005 
   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 =  69.0276 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.859 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    :  1.062E+007
      Log Koc:  7.026 

 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 = 3.732 (BCF = 5394)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.721E+011  hours   (7.171E+009 days)
    Half-Life from Model Lake : 1.878E+012  hours   (7.823E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       0.00294         3.72         1000       
   Water     1.6             4.32e+003    1000       
   Soil      63.2            8.64e+003    1000       
   Sediment  35.2            3.89e+004    0          
     Persistence Time: 1.13e+004 hr

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