ChemSpider 2D Image | N-(4-Ethoxybenzyl)-2H-tetrazol-5-amine | C10H13N5O

N-(4-Ethoxybenzyl)-2H-tetrazol-5-amine

  • Molecular FormulaC10H13N5O
  • Average mass219.243 Da
  • Monoisotopic mass219.112015 Da
  • ChemSpider ID834239

More details:






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

1H-tetrazol-5-amine, N-[(4-ethoxyphenyl)methyl]-
2H-Tetrazol-5-amine, N-[(4-ethoxyphenyl)methyl]- [ACD/Index Name]
N-(4-Ethoxybenzyl)-2H-tetrazol-5-amin [German] [ACD/IUPAC Name]
N-(4-Ethoxybenzyl)-2H-tetrazol-5-amine [ACD/IUPAC Name]
N-(4-Éthoxybenzyl)-2H-tétrazol-5-amine [French] [ACD/IUPAC Name]
(4-Ethoxy-benzyl)-(2H-tetrazol-5-yl)-amine
869945-61-9 [RN]
AC1LITEP
AGN-PC-0JYM5W
AKOS000284824
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/41587318 [DBID]
BAS 07019894 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 421.2±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 208.5±29.3 °C
    Index of Refraction: 1.637
    Molar Refractivity: 60.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.13
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 5.40
    ACD/KOC (pH 5.5): 97.81
    ACD/LogD (pH 7.4): 0.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.02
    Polar Surface Area: 76 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 64.7±3.0 dyne/cm
    Molar Volume: 168.1±3.0 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) =  0.59
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  390.41  (Adapted Stein & Brown method)
        Melting Pt (deg C):  161.40  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.65E-007  (Modified Grain method)
        Subcooled liquid VP: 1.42E-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):  1.093e+004
           log Kow used: 0.59 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  64621 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.01E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.491E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.59  (KowWin est)
      Log Kaw used:  -9.910  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.500
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5413
       Biowin2 (Non-Linear Model)     :   0.5589
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5216  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5002  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1244
       Biowin6 (MITI Non-Linear Model):   0.0520
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2936
     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):  0.00189 Pa (1.42E-005 mm Hg)
      Log Koa (Koawin est  ): 10.500
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00158 
           Octanol/air (Koa) model:  0.00776 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0541 
           Mackay model           :  0.113 
           Octanol/air (Koa) model:  0.383 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  43.2461 E-12 cm3/molecule-sec
          Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.968 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0833 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1861
          Log Koc:  3.270 
    
     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: 0.59 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.88E+008  hours   (1.2E+007 days)
        Half-Life from Model Lake : 3.142E+009  hours   (1.309E+008 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       4.37e-005       5.94         1000       
       Water     43.9            900          1000       
       Soil      56              1.8e+003     1000       
       Sediment  0.0876          8.1e+003     0          
         Persistence Time: 1.01e+003 hr
    
    
    
    
                        

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