ChemSpider 2D Image | N-(2-Methylphenyl)-2-[5-(3,4,5-trimethoxyphenyl)-2H-tetrazol-2-yl]acetamide | C19H21N5O4

N-(2-Methylphenyl)-2-[5-(3,4,5-trimethoxyphenyl)-2H-tetrazol-2-yl]acetamide

  • Molecular FormulaC19H21N5O4
  • Average mass383.401 Da
  • Monoisotopic mass383.159363 Da
  • ChemSpider ID1237640

More details:






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

2H-Tetrazole-2-acetamide, N-(2-methylphenyl)-5-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
N-(2-Methylphenyl)-2-[5-(3,4,5-trimethoxyphenyl)-2H-tetrazol-2-yl]acetamid [German] [ACD/IUPAC Name]
N-(2-Methylphenyl)-2-[5-(3,4,5-trimethoxyphenyl)-2H-tetrazol-2-yl]acetamide [ACD/IUPAC Name]
N-(2-Méthylphényl)-2-[5-(3,4,5-triméthoxyphényl)-2H-tétrazol-2-yl]acétamide [French] [ACD/IUPAC Name]
696623-80-0 [RN]
AC1LT6B8
AGN-PC-0K64EG
AKOS001734578
CBKinase1_007065
CBKinase1_019465
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3443/0146198 [DBID]
ZINC01422092 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.613
    Molar Refractivity: 102.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 26.53
    ACD/KOC (pH 5.5): 363.70
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 26.53
    ACD/KOC (pH 7.4): 363.73
    Polar Surface Area: 100 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 45.9±7.0 dyne/cm
    Molar Volume: 295.7±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) =  1.11
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  577.90  (Adapted Stein & Brown method)
        Melting Pt (deg C):  248.99  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.02E-012  (Modified Grain method)
        Subcooled liquid VP: 2.77E-010 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):  435.6
           log Kow used: 1.11 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  88.733 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.92E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.181E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.11  (KowWin est)
      Log Kaw used:  -15.105  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.215
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2256
       Biowin2 (Non-Linear Model)     :   0.9995
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0485  (months      )
       Biowin4 (Primary Survey Model) :   3.6628  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4252
       Biowin6 (MITI Non-Linear Model):   0.1022
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3548
     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):  3.69E-008 Pa (2.77E-010 mm Hg)
      Log Koa (Koawin est  ): 16.215
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  81.2 
           Octanol/air (Koa) model:  4.03E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 203.3253 E-12 cm3/molecule-sec
          Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.631 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8.985E+004
          Log Koc:  4.954 
    
     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 = 0.156 (BCF = 1.432)
           log Kow used: 1.11 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.971E+013  hours   (2.488E+012 days)
        Half-Life from Model Lake : 6.514E+014  hours   (2.714E+013 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       1.07e-006       1.26         1000       
       Water     41.8            1.44e+003    1000       
       Soil      58.1            2.88e+003    1000       
       Sediment  0.0917          1.3e+004     0          
         Persistence Time: 1.32e+003 hr
    
    
    
    
                        

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