ChemSpider 2D Image | N-(2,3,4-Trimethoxybenzyl)-2H-tetrazol-5-amine | C11H15N5O3

N-(2,3,4-Trimethoxybenzyl)-2H-tetrazol-5-amine

  • Molecular FormulaC11H15N5O3
  • Average mass265.268 Da
  • Monoisotopic mass265.117493 Da
  • ChemSpider ID3915081

More details:






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

1H-tetrazol-5-amine, N-[(2,3,4-trimethoxyphenyl)methyl]-
2H-Tetrazol-5-amine, N-[(2,3,4-trimethoxyphenyl)methyl]- [ACD/Index Name]
N-(2,3,4-Trimethoxybenzyl)-2H-tetrazol-5-amin [German] [ACD/IUPAC Name]
N-(2,3,4-Trimethoxybenzyl)-2H-tetrazol-5-amine [ACD/IUPAC Name]
N-(2,3,4-Triméthoxybenzyl)-2H-tétrazol-5-amine [French] [ACD/IUPAC Name]
(2H-Tetrazol-5-yl)-(2,3,4-trimethoxy-benzyl)-amine
876897-04-0 [RN]
AC1NGP4A
AGN-PC-0LG87O
AKOS000284387
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42766914 [DBID]
BAS 12417175 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 443.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 221.7±31.5 °C
    Index of Refraction: 1.609
    Molar Refractivity: 69.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.13
    ACD/LogD (pH 5.5): 0.66
    ACD/BCF (pH 5.5): 1.56
    ACD/KOC (pH 5.5): 38.87
    ACD/LogD (pH 7.4): -0.67
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.81
    Polar Surface Area: 94 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 57.8±3.0 dyne/cm
    Molar Volume: 199.6±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) =  -0.47
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  426.11  (Adapted Stein & Brown method)
        Melting Pt (deg C):  178.08  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.91E-008  (Modified Grain method)
        Subcooled liquid VP: 1.91E-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):  2413
           log Kow used: -0.47 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  59617 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.93E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.102E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.47  (KowWin est)
      Log Kaw used:  -12.489  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.019
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7832
       Biowin2 (Non-Linear Model)     :   0.9834
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3036  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5880  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3129
       Biowin6 (MITI Non-Linear Model):   0.0983
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6554
     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):  0.000255 Pa (1.91E-006 mm Hg)
      Log Koa (Koawin est  ): 12.019
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0118 
           Octanol/air (Koa) model:  0.256 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.298 
           Mackay model           :  0.485 
           Octanol/air (Koa) model:  0.954 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 211.1750 E-12 cm3/molecule-sec
          Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.608 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.392 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2391
          Log Koc:  3.379 
    
     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: -0.47 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.202E+011  hours   (5.01E+009 days)
        Half-Life from Model Lake : 1.312E+012  hours   (5.466E+010 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       1.73e-007       1.22         1000       
       Water     46.2            900          1000       
       Soil      53.7            1.8e+003     1000       
       Sediment  0.089           8.1e+003     0          
         Persistence Time: 976 hr
    
    
    
    
                        

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