ChemSpider 2D Image | 2-Methoxy-4-(1H-tetrazol-1-yl)aniline | C8H9N5O

2-Methoxy-4-(1H-tetrazol-1-yl)aniline

  • Molecular FormulaC8H9N5O
  • Average mass191.190 Da
  • Monoisotopic mass191.080704 Da
  • ChemSpider ID4466874

More details:

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

2-methoxy-4-(1,2,3,4-tetrazol-1-yl)aniline
2-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)aniline
2-Methoxy-4-(1H-tetrazol-1-yl)anilin [German] [ACD/IUPAC Name]
2-Methoxy-4-(1H-tetrazol-1-yl)aniline [ACD/IUPAC Name]
2-Méthoxy-4-(1H-tétrazol-1-yl)aniline [French] [ACD/IUPAC Name]
893775-64-9 [RN]
Benzenamine, 2-methoxy-4-(1H-tetrazol-1-yl)- [ACD/Index Name]
[2-methoxy-4-(1H-tetrazol-1-yl)phenyl]amine
2-methoxy-4-(1,2,3,4-tetraazolyl)phenylamine
2-methoxy-4-(1H-tetraazol-1-yl)aniline
More...

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

A4116/0175497 [DBID]
ZINC04710764 [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: 399.9±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 195.7±30.7 °C
    Index of Refraction: 1.694
    Molar Refractivity: 50.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.04
    ACD/LogD (pH 5.5): 0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 28.62
    ACD/LogD (pH 7.4): 0.15
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 28.63
    Polar Surface Area: 79 Å2
    Polarizability: 20.0±0.5 10-24cm3
    Surface Tension: 59.6±7.0 dyne/cm
    Molar Volume: 131.7±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) =  -0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000125 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):  8590
       log Kow used: -0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6827e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.352E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.65  (KowWin est)
  Log Kaw used:  -11.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5547
   Biowin2 (Non-Linear Model)     :   0.6536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5836  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5406  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2142
   Biowin6 (MITI Non-Linear Model):   0.0834
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2750
 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):  0.0167 Pa (0.000125 mm Hg)
  Log Koa (Koawin est  ): 11.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00018 
       Octanol/air (Koa) model:  0.029 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00646 
       Mackay model           :  0.0142 
       Octanol/air (Koa) model:  0.699 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.4508 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.903 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  666.5
      Log Koc:  2.824 

 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: -0.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.745E+010  hours   (7.27E+008 days)
    Half-Life from Model Lake : 1.903E+011  hours   (7.931E+009 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       6.55e-007       3.81         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 975 hr

    Click to predict properties on the Chemicalize site


    Advertisement