ChemSpider 2D Image | 2-[(2-Chlorophenyl)amino]-N'-[(1E)-3,4-dihydro-1(2H)-naphthalenylidene]acetohydrazide | C18H18ClN3O

2-[(2-Chlorophenyl)amino]-N'-[(1E)-3,4-dihydro-1(2H)-naphthalenylidene]acetohydrazide

  • Molecular FormulaC18H18ClN3O
  • Average mass327.808 Da
  • Monoisotopic mass327.113831 Da
  • ChemSpider ID7835822

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(2-Chlorophényl)amino]-N'-[(1E)-3,4-dihydro-1(2H)-naphtalénylidène]acétohydrazide [French] [ACD/IUPAC Name]
2-[(2-Chlorophenyl)amino]-N'-[(1E)-3,4-dihydro-1(2H)-naphthalenylidene]acetohydrazide [ACD/IUPAC Name]
2-[(2-Chlorphenyl)amino]-N'-[(1E)-3,4-dihydro-1(2H)-naphthalinyliden]acetohydrazid [German] [ACD/IUPAC Name]
(2-Chloro-phenylamino)-acetic acid (3,4-dihydro-2H-naphthalen-1-ylidene)-hydrazide
2-(2-chloroanilino)-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]acetamide
2-(2-chloroanilino)-N'-[3,4-dihydro-1(2H)-naphthalenylidene]acetohydrazide
2-[(2-chlorophenyl)amino]-N-(2,3,4-trihydronaphthylideneazamethyl)acetamide
2-[(2-chlorophenyl)amino]-N'-[(1E)-3,4-dihydronaphthalen-1(2H)-ylidene]acetohydrazide (non-preferred name)
349463-09-8 [RN]
MFCD02975422

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

BAS 02285532 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.637
    Molar Refractivity: 92.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 351.10
    ACD/KOC (pH 5.5): 2310.02
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 351.11
    ACD/KOC (pH 7.4): 2310.11
    Polar Surface Area: 53 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 48.2±7.0 dyne/cm
    Molar Volume: 257.5±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-010  (Modified Grain method)
    Subcooled liquid VP: 3.07E-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):  0.6691
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.402 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.056E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -10.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2300
   Biowin2 (Non-Linear Model)     :   0.0067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0583  (months      )
   Biowin4 (Primary Survey Model) :   3.0325  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3157
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9433
 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):  4.09E-006 Pa (3.07E-008 mm Hg)
  Log Koa (Koawin est  ): 14.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.733 
       Octanol/air (Koa) model:  218 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2569 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.691E+004
      Log Koc:  4.886 

 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 = 2.996 (BCF = 991.7)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.092E+008  hours   (2.538E+007 days)
    Half-Life from Model Lake : 6.646E+009  hours   (2.769E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.000296        7.49         1000       
   Water     6.87            1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  13.5            1.3e+004     0          
     Persistence Time: 3.29e+003 hr

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