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ChemSpider 2D Image | N'-[(E)-(4-Chlorophenyl)methylene]-2-naphthalenesulfonohydrazide | C17H13ClN2O2S

N'-[(E)-(4-Chlorophenyl)methylene]-2-naphthalenesulfonohydrazide

  • Molecular FormulaC17H13ClN2O2S
  • Average mass344.815 Da
  • Monoisotopic mass344.038635 Da
  • ChemSpider ID7931224
  • Double-bond stereo - Double-bond stereo


More details:






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

2-Naphthalenesulfonic acid, 2-[(1E)-(4-chlorophenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(4-Chlorophényl)méthylène]-2-naphtalènesulfonohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(4-Chlorophenyl)methylene]-2-naphthalenesulfonohydrazide [ACD/IUPAC Name]
N'-[(E)-(4-Chlorophenyl)methylene]naphthalene-2-sulfonohydrazide
N'-[(E)-(4-Chlorphenyl)methylen]-2-naphthalinsulfonohydrazid [German] [ACD/IUPAC Name]
[(1E)-2-(4-chlorophenyl)-1-azavinyl](2-naphthylsulfonyl)amine
MFCD01246499
N'-[(1E)-(4-chlorophenyl)methylene]naphthalene-2-sulfonohydrazide
N'-[(E)-(4-chlorophenyl)methylidene]naphthalene-2-sulfonohydrazide
N`-[(1E)-(4-CHLOROPHENYL)METHYLIDENE]NAPHTHALENE-2-SULFONOHYDRAZIDE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 530.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 274.5±30.7 °C
Index of Refraction: 1.641
Molar Refractivity: 93.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2685.44
ACD/KOC (pH 5.5): 9909.19
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2608.53
ACD/KOC (pH 7.4): 9625.39
Polar Surface Area: 67 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 259.8±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-010  (Modified Grain method)
    Subcooled liquid VP: 4.24E-008 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):  1.613
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20492 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.333E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -6.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4010
   Biowin2 (Non-Linear Model)     :   0.0198
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2306  (months      )
   Biowin4 (Primary Survey Model) :   3.1849  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2269
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5828
 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):  5.65E-006 Pa (4.24E-008 mm Hg)
  Log Koa (Koawin est  ): 10.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.531 
       Octanol/air (Koa) model:  0.0155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.553 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2086 E-12 cm3/molecule-sec
      Half-Life =     1.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.94E+005
      Log Koc:  5.596 

 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 = 2.560 (BCF = 363.1)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.647E+005  hours   (6864 days)
    Half-Life from Model Lake : 1.797E+006  hours   (7.488E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.186           31.3         1000       
   Water     9.61            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  5.02            1.3e+004     0          
     Persistence Time: 2.43e+003 hr




                    

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