ChemSpider 2D Image | 1-Ethyl-N-(3-methoxybenzyl)-1H-tetrazol-5-amine | C11H15N5O

1-Ethyl-N-(3-methoxybenzyl)-1H-tetrazol-5-amine

  • Molecular FormulaC11H15N5O
  • Average mass233.270 Da
  • Monoisotopic mass233.127655 Da
  • ChemSpider ID3913060

More details:

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

1-Ethyl-N-(3-methoxybenzyl)-1H-tetrazol-5-amin [German] [ACD/IUPAC Name]
1-Ethyl-N-(3-methoxybenzyl)-1H-tetrazol-5-amine [ACD/IUPAC Name]
1-Éthyl-N-(3-méthoxybenzyl)-1H-tétrazol-5-amine [French] [ACD/IUPAC Name]
1H-Tetrazol-5-amine, 1-ethyl-N-[(3-methoxyphenyl)methyl]- [ACD/Index Name]
(1-Ethyl-1H-tetrazol-5-yl)-(3-methoxy-benzyl)-amine
1-ethyl-N-[(3-methoxyphenyl)methyl]tetrazol-5-amine
892608-11-6 [RN]
N-(1-ethyl-1H-tetraazol-5-yl)-N-(3-methoxybenzyl)amine

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 411.0±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 202.4±29.3 °C
    Index of Refraction: 1.615
    Molar Refractivity: 65.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.26
    ACD/LogD (pH 5.5): 1.61
    ACD/BCF (pH 5.5): 9.78
    ACD/KOC (pH 5.5): 177.97
    ACD/LogD (pH 7.4): 1.61
    ACD/BCF (pH 7.4): 9.79
    ACD/KOC (pH 7.4): 178.17
    Polar Surface Area: 65 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 187.1±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.08E-006  (Modified Grain method)
    Subcooled liquid VP: 8.61E-005 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):  3134
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.975E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -8.581  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5346
   Biowin2 (Non-Linear Model)     :   0.5094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0831
   Biowin6 (MITI Non-Linear Model):   0.0360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2141
 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):  0.0115 Pa (8.61E-005 mm Hg)
  Log Koa (Koawin est  ): 9.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000261 
       Octanol/air (Koa) model:  0.00129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00935 
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  0.0936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.2391 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.938 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3224
      Log Koc:  3.508 

 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 = 0.174 (BCF = 1.493)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  6.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.393E+007  hours   (5.804E+005 days)
    Half-Life from Model Lake :  1.52E+008  hours   (6.331E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000816        3.88         1000       
   Water     38.9            900          1000       
   Soil      61              1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement