ChemSpider 2D Image | N'-[(E)-1-Naphthylmethylene]-2-(5-phenyl-2H-tetrazol-2-yl)acetohydrazide | C20H16N6O

N'-[(E)-1-Naphthylmethylene]-2-(5-phenyl-2H-tetrazol-2-yl)acetohydrazide

  • Molecular FormulaC20H16N6O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5269016

  • Double-bond stereo - Double-bond stereo

More details:

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

2H-Tetrazole-2-acetic acid, 5-phenyl-, 2-[(1E)-1-naphthalenylmethylene]hydrazide [ACD/Index Name]
N'-[(E)-1-Naphthylmethylen]-2-(5-phenyl-2H-tetrazol-2-yl)acetohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-1-Naphthylmethylene]-2-(5-phenyl-2H-tetrazol-2-yl)acetohydrazide [ACD/IUPAC Name]
N'-[(E)-1-Naphtylméthylène]-2-(5-phényl-2H-tétrazol-2-yl)acétohydrazide [French] [ACD/IUPAC Name]
(5-Phenyl-tetrazol-2-yl)-acetic acid naphthalen-1-ylmethylene-hydrazide
Acethydrazide, 2-(5-phenyl-2H-tetrazol-2-yl)-N2-(1-naphthylmethylene)-
N-((1E)-2-naphthyl-1-azavinyl)-2-(5-phenyl(1,2,3,4-tetraazol-2-yl))acetamide
N'-[(E)-1-Naphthylmethylidene]-2-(5-phenyl-2H-tetraazol-2-yl)acetohydrazide
N'-[(E)-naphthalen-1-ylmethylidene]-2-(5-phenyl-2H-tetrazol-2-yl)acetohydrazide

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

A0889/0041731 [DBID]
BAS 00322812 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-013  (Modified Grain method)
    Subcooled liquid VP: 1.02E-010 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):  35.91
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.918E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -12.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7060
   Biowin2 (Non-Linear Model)     :   0.4371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4336  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3384  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2098
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0318
 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):  1.36E-008 Pa (1.02E-010 mm Hg)
  Log Koa (Koawin est  ): 15.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  221 
       Octanol/air (Koa) model:  695 
   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 =  62.9468 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.039 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    :  7.589E+006
      Log Koc:  6.880 

 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 = 1.282 (BCF = 19.14)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.443E+011  hours   (1.435E+010 days)
    Half-Life from Model Lake : 3.756E+012  hours   (1.565E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.000399        4.08         1000       
   Water     15.4            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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