ChemSpider 2D Image | 2-(5-Amino-1H-tetrazol-1-yl)-N'-[(E)-(3-phenoxyphenyl)methylene]acetohydrazide | C16H15N7O2

2-(5-Amino-1H-tetrazol-1-yl)-N'-[(E)-(3-phenoxyphenyl)methylene]acetohydrazide

  • Molecular FormulaC16H15N7O2
  • Average mass337.336 Da
  • Monoisotopic mass337.128723 Da
  • ChemSpider ID7835416

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Tetrazole-1-acetic acid, 5-amino-, 2-[(1E)-(3-phenoxyphenyl)methylene]hydrazide [ACD/Index Name]
2-(5-Amino-1H-tetrazol-1-yl)-N'-[(E)-(3-phenoxyphenyl)methylen]acetohydrazid [German] [ACD/IUPAC Name]
2-(5-Amino-1H-tetrazol-1-yl)-N'-[(E)-(3-phenoxyphenyl)methylene]acetohydrazide [ACD/IUPAC Name]
2-(5-Amino-1H-tétrazol-1-yl)-N'-[(E)-(3-phénoxyphényl)méthylène]acétohydrazide [French] [ACD/IUPAC Name]
2-(5-amino-1H-tetrazol-1-yl)-N'-[(E)-(3-phenoxyphenyl)methylidene]acetohydrazide
2-(5-aminotetrazol-1-yl)-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
347854-56-2 [RN]

    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: 1.695
    Molar Refractivity: 92.0±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 1.62
    ACD/BCF (pH 5.5): 9.99
    ACD/KOC (pH 5.5): 180.83
    ACD/LogD (pH 7.4): 1.62
    ACD/BCF (pH 7.4): 9.99
    ACD/KOC (pH 7.4): 180.77
    Polar Surface Area: 120 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 62.2±7.0 dyne/cm
    Molar Volume: 239.5±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-012  (Modified Grain method)
    Subcooled liquid VP: 6.24E-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):  536.9
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3218e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.273E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -15.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6132
   Biowin2 (Non-Linear Model)     :   0.5888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2826  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3347  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1403
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1547
 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):  8.32E-008 Pa (6.24E-010 mm Hg)
  Log Koa (Koawin est  ): 17.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.1 
       Octanol/air (Koa) model:  3.88E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2551 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.602E+004
      Log Koc:  4.881 

 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 = 0.326 (BCF = 2.12)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.249E+014  hours   (1.354E+013 days)
    Half-Life from Model Lake : 3.544E+015  hours   (1.477E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       9.19e-008       8.48         1000       
   Water     36              900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement