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, version: 14.00

    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

    Click to predict properties on the Chemicalize site


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