ChemSpider 2D Image | N-(2,4-Dimethoxyphenyl)-3-(2,5-dimethyl-1H-pyrrol-1-yl)benzamide | C21H22N2O3

N-(2,4-Dimethoxyphenyl)-3-(2,5-dimethyl-1H-pyrrol-1-yl)benzamide

  • Molecular FormulaC21H22N2O3
  • Average mass350.411 Da
  • Monoisotopic mass350.163055 Da
  • ChemSpider ID1025056

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

Benzamide, N-(2,4-dimethoxyphenyl)-3-(2,5-dimethyl-1H-pyrrol-1-yl)- [ACD/Index Name]
N-(2,4-Dimethoxyphenyl)-3-(2,5-dimethyl-1H-pyrrol-1-yl)benzamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethoxyphenyl)-3-(2,5-dimethyl-1H-pyrrol-1-yl)benzamide [ACD/IUPAC Name]
N-(2,4-Diméthoxyphényl)-3-(2,5-diméthyl-1H-pyrrol-1-yl)benzamide [French] [ACD/IUPAC Name]
432500-04-4 [RN]
AC1LOB4L
AGN-PC-0K25EF
CHEMBL1380614
HMS2581G15
MolPort-000-707-849
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/40893995 [DBID]
EU-0015835 [DBID]
MLS000662873 [DBID]
SMR000270484 [DBID]
ZINC00991823 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 469.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.2±3.0 kJ/mol
    Flash Point: 237.8±28.7 °C
    Index of Refraction: 1.575
    Molar Refractivity: 101.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 4.33
    ACD/BCF (pH 5.5): 1156.97
    ACD/KOC (pH 5.5): 5424.06
    ACD/LogD (pH 7.4): 4.33
    ACD/BCF (pH 7.4): 1156.90
    ACD/KOC (pH 7.4): 5423.76
    Polar Surface Area: 52 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 39.1±7.0 dyne/cm
    Molar Volume: 307.3±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-011  (Modified Grain method)
    Subcooled liquid VP: 4.5E-009 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):  2.173
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12852 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.493E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -14.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1640
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1046  (months      )
   Biowin4 (Primary Survey Model) :   3.5648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3444
   Biowin6 (MITI Non-Linear Model):   0.0891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1373
 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):  6E-007 Pa (4.5E-009 mm Hg)
  Log Koa (Koawin est  ): 18.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5 
       Octanol/air (Koa) model:  2.07E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.9312 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.051E+004
      Log Koc:  4.022 

 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 = 2.413 (BCF = 258.7)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.436E+013  hours   (1.432E+012 days)
    Half-Life from Model Lake : 3.748E+014  hours   (1.562E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       4.39e-008       1.27         1000       
   Water     8.44            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.79            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


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