ChemSpider 2D Image | 2-[(1-Phenyl-1H-tetrazol-5-yl)oxy]aniline | C13H11N5O

2-[(1-Phenyl-1H-tetrazol-5-yl)oxy]aniline

  • Molecular FormulaC13H11N5O
  • Average mass253.259 Da
  • Monoisotopic mass253.096359 Da
  • ChemSpider ID920827

More details:

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

2-(1-Phenyl-1H-tetrazol-5-yloxy)-phenylamine
2-[(1-Phenyl-1H-tetrazol-5-yl)oxy]anilin [German] [ACD/IUPAC Name]
2-[(1-Phenyl-1H-tetrazol-5-yl)oxy]aniline [ACD/IUPAC Name]
2-[(1-Phényl-1H-tétrazol-5-yl)oxy]aniline [French] [ACD/IUPAC Name]
Benzenamine, 2-[(1-phenyl-1H-tetrazol-5-yl)oxy]- [ACD/Index Name]
2-((1-Phenyl-1H-tetrazol-5-yl)oxy)aniline
2-(1-phenyl-1,2,3,4-tetraazol-5-yloxy)phenylamine
2-(1-phenyltetrazol-5-yl)oxyaniline
610261-68-2 [RN]
MFCD03198269 [MDL number]

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

BAS 05371938 [DBID]
EU-0048304 [DBID]
ZINC00794104 [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: 462.0±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.2±29.3 °C
    Index of Refraction: 1.699
    Molar Refractivity: 71.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.39
    ACD/LogD (pH 5.5): 1.89
    ACD/BCF (pH 5.5): 15.96
    ACD/KOC (pH 5.5): 252.76
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 15.96
    ACD/KOC (pH 7.4): 252.82
    Polar Surface Area: 79 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 59.0±7.0 dyne/cm
    Molar Volume: 184.6±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) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-008  (Modified Grain method)
    Subcooled liquid VP: 2.22E-006 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):  8796
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14762 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.228E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -12.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6532
   Biowin2 (Non-Linear Model)     :   0.8253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4684  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0702
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0956
 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):  0.000296 Pa (2.22E-006 mm Hg)
  Log Koa (Koawin est  ): 12.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  1.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.268 
       Mackay model           :  0.448 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.2862 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.153 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.358 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.484E+004
      Log Koc:  4.171 

 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: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.417E+010  hours   (2.257E+009 days)
    Half-Life from Model Lake :  5.91E+011  hours   (2.462E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.48e-007       2.31         1000       
   Water     44.5            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 999 hr

    Click to predict properties on the Chemicalize site


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