ChemSpider 2D Image | 1-(4-Bromophenyl)-5-{(2Z)-2-[(4-nitrophenyl)hydrazono]ethyl}-1H-tetrazole | C15H12BrN7O2

1-(4-Bromophenyl)-5-{(2Z)-2-[(4-nitrophenyl)hydrazono]ethyl}-1H-tetrazole

  • Molecular FormulaC15H12BrN7O2
  • Average mass402.206 Da
  • Monoisotopic mass401.023590 Da
  • ChemSpider ID4653384
  • Double-bond stereo - Double-bond stereo


More details:






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

1-(4-Bromophenyl)-5-{(2Z)-2-[(4-nitrophenyl)hydrazono]ethyl}-1H-tetrazole [ACD/IUPAC Name]
1-(4-Bromophényl)-5-{(2Z)-2-[(4-nitrophényl)hydrazono]éthyl}-1H-tétrazole [French] [ACD/IUPAC Name]
1-(4-Bromphenyl)-5-{(2Z)-2-[(4-nitrophenyl)hydrazono]ethyl}-1H-tetrazol [German] [ACD/IUPAC Name]
1H-Tetrazole-5-acetaldehyde, 1-(4-bromophenyl)-, 2-(4-nitrophenyl)hydrazone [ACD/Index Name]

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

ZINC04369056 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 603.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 318.5±34.3 °C
Index of Refraction: 1.734
Molar Refractivity: 96.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 462.61
ACD/KOC (pH 5.5): 2814.22
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 462.61
ACD/KOC (pH 7.4): 2814.25
Polar Surface Area: 114 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 67.9±7.0 dyne/cm
Molar Volume: 240.8±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.31E-011  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  7.445
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.907E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -13.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1954
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9299  (months      )
   Biowin4 (Primary Survey Model) :   2.9370  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5459
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4291
 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-006 Pa (1.02E-008 mm Hg)
  Log Koa (Koawin est  ): 16.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21 
       Octanol/air (Koa) model:  6.59E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0858 E-12 cm3/molecule-sec
      Half-Life =     1.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.623E+005
      Log Koc:  5.665 

 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 = 1.293 (BCF = 19.64)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.317E+012  hours   (1.382E+011 days)
    Half-Life from Model Lake : 3.618E+013  hours   (1.508E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       2.52e-007       25.5         1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.139           1.3e+004     0          
     Persistence Time: 2.44e+003 hr




                    

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