ChemSpider 2D Image | 3-(2,5-Dimethoxyphenyl)-N-(2-methoxyphenyl)-2-(2H-tetrazol-5-yl)propanamide | C19H21N5O4

3-(2,5-Dimethoxyphenyl)-N-(2-methoxyphenyl)-2-(2H-tetrazol-5-yl)propanamide

  • Molecular FormulaC19H21N5O4
  • Average mass383.401 Da
  • Monoisotopic mass383.159363 Da
  • ChemSpider ID2422315

More details:






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

2H-Tetrazole-5-acetamide, α-[(2,5-dimethoxyphenyl)methyl]-N-(2-methoxyphenyl)- [ACD/Index Name]
3-(2,5-Dimethoxyphenyl)-N-(2-methoxyphenyl)-2-(2H-tetrazol-5-yl)propanamid [German] [ACD/IUPAC Name]
3-(2,5-Dimethoxyphenyl)-N-(2-methoxyphenyl)-2-(2H-tetrazol-5-yl)propanamide [ACD/IUPAC Name]
3-(2,5-Diméthoxyphényl)-N-(2-méthoxyphényl)-2-(2H-tétrazol-5-yl)propanamide [French] [ACD/IUPAC Name]
483995-49-9 [RN]
[483995-49-9] [RN]
3-(2,5-dimethoxyphenyl)-N-(2-methoxyphenyl)-2-(1H-tetrazol-5-yl)propanamide
3-(2,5-Dimethoxy-phenyl)-N-(2-methoxy-phenyl)-2-(1H-tetrazol-5-yl)-propionamide
3-(2,5-dimethoxyphenyl)-N-(2-methoxyphenyl)-2-(2H-1,2,3,4-tetrazol-5-yl)propanamide
BS-7030
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 03272225 [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: 1.625
    Molar Refractivity: 102.9±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): 0.87
    ACD/BCF (pH 5.5): 1.30
    ACD/KOC (pH 5.5): 17.74
    ACD/LogD (pH 7.4): 0.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.85
    Polar Surface Area: 111 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 291.2±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) =  1.04
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  601.02  (Adapted Stein & Brown method)
        Melting Pt (deg C):  259.79  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.88E-013  (Modified Grain method)
        Subcooled liquid VP: 6.94E-011 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):  504.1
           log Kow used: 1.04 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  88.09 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.25E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.881E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.04  (KowWin est)
      Log Kaw used:  -16.292  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.332
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2802
       Biowin2 (Non-Linear Model)     :   0.9997
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9736  (months      )
       Biowin4 (Primary Survey Model) :   3.5943  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2771
       Biowin6 (MITI Non-Linear Model):   0.0659
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3076
     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):  9.25E-009 Pa (6.94E-011 mm Hg)
      Log Koa (Koawin est  ): 17.332
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  324 
           Octanol/air (Koa) model:  5.27E+004 
       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 =  65.6285 E-12 cm3/molecule-sec
          Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.956 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    :  1.023E+005
          Log Koc:  5.010 
    
     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 = 0.099 (BCF = 1.255)
           log Kow used: 1.04 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.25E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.171E+014  hours   (3.821E+013 days)
        Half-Life from Model Lake : 1.001E+016  hours   (4.169E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.89  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.80  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       3e-007          3.91         1000       
       Water     42.7            1.44e+003    1000       
       Soil      57.2            2.88e+003    1000       
       Sediment  0.0922          1.3e+004     0          
         Persistence Time: 1.3e+003 hr
    
    
    
    
                        

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