ChemSpider 2D Image | 2-(5-Amino-1H-tetrazol-1-yl)-N'-(4-ethoxy-3-hydroxybenzylidene)acetohydrazide | C12H15N7O3

2-(5-Amino-1H-tetrazol-1-yl)-N'-(4-ethoxy-3-hydroxybenzylidene)acetohydrazide

  • Molecular FormulaC12H15N7O3
  • Average mass305.293 Da
  • Monoisotopic mass305.123627 Da
  • ChemSpider ID824329

More details:

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

1H-Tetrazole-1-acetic acid, 5-amino-, 2-[(4-ethoxy-3-hydroxyphenyl)methylene]hydrazide [ACD/Index Name]
2-(5-Amino-1H-tetrazol-1-yl)-N'-(4-ethoxy-3-hydroxybenzyliden)acetohydrazid [German] [ACD/IUPAC Name]
2-(5-Amino-1H-tetrazol-1-yl)-N'-(4-ethoxy-3-hydroxybenzylidene)acetohydrazide [ACD/IUPAC Name]
2-(5-Amino-1H-tétrazol-1-yl)-N'-(4-éthoxy-3-hydroxybenzylidène)acétohydrazide [French] [ACD/IUPAC Name]

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

ZINC00547875 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.694
Molar Refractivity: 76.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.65
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.12
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.63
Polar Surface Area: 141 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 66.3±7.0 dyne/cm
Molar Volume: 200.1±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) =  -0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-012  (Modified Grain method)
    Subcooled liquid VP: 3.15E-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):  3207
       log Kow used: -0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.443E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.89  (KowWin est)
  Log Kaw used:  -19.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6162
   Biowin2 (Non-Linear Model)     :   0.4809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3878  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4157  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0198
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5362
 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):  4.2E-008 Pa (3.15E-010 mm Hg)
  Log Koa (Koawin est  ): 18.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  71.4 
       Octanol/air (Koa) model:  6.24E+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 =  88.3690 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.452 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.063E+004
      Log Koc:  4.026 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.25E+017  hours   (3.438E+016 days)
    Half-Life from Model Lake :     9E+018  hours   (3.75E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.46e-011       2.9          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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