ChemSpider 2D Image | 4,4'-(1H-Tetrazole-1,5-diyl)dianiline | C13H12N6

4,4'-(1H-Tetrazole-1,5-diyl)dianiline

  • Molecular FormulaC13H12N6
  • Average mass252.275 Da
  • Monoisotopic mass252.112350 Da
  • ChemSpider ID745177

More details:

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

4,4'-(1H-Tetrazol-1,5-diyl)dianilin [German] [ACD/IUPAC Name]
4,4'-(1H-Tetrazole-1,5-diyl)dianiline [ACD/IUPAC Name]
4,4'-(1H-Tétrazole-1,5-diyl)dianiline [French] [ACD/IUPAC Name]
Benzenamine, 4,4'-(1H-tetrazole-1,5-diyl)bis- [ACD/Index Name]
4-[1-(4-aminophenyl)-1H-tetraazol-5-yl]phenylamine
4-[1-(4-aminophenyl)tetrazol-5-yl]aniline
724741-04-2 [RN]
AC1LGVTW
AGN-PC-0JX1JX
CHEMBL1561414
More...

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

AR-299/42656355 [DBID]
ZINC00387680 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 537.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 279.1±32.9 °C
    Index of Refraction: 1.757
    Molar Refractivity: 71.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): 0.73
    ACD/BCF (pH 5.5): 2.10
    ACD/KOC (pH 5.5): 59.07
    ACD/LogD (pH 7.4): 0.73
    ACD/BCF (pH 7.4): 2.10
    ACD/KOC (pH 7.4): 59.15
    Polar Surface Area: 96 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 66.6±7.0 dyne/cm
    Molar Volume: 174.9±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) =  0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-009  (Modified Grain method)
    Subcooled liquid VP: 1.74E-007 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):  902.5
       log Kow used: 0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.710E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (KowWin est)
  Log Kaw used:  -15.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1599
   Biowin2 (Non-Linear Model)     :   0.0123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3718  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2880
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4830
 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):  2.32E-005 Pa (1.74E-007 mm Hg)
  Log Koa (Koawin est  ): 15.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  363 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.824 
       Mackay model           :  0.912 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.9785 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.728E+004
      Log Koc:  4.758 

 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: 0.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.366E+013  hours   (1.819E+012 days)
    Half-Life from Model Lake : 4.763E+014  hours   (1.985E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.27e-009       1.67         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 984 hr

    Click to predict properties on the Chemicalize site


    Advertisement