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ChemSpider 2D Image | N-{4-[(3-Methylbenzoyl)amino]phenyl}-1,3-benzodioxole-5-carboxamide | C22H18N2O4

N-{4-[(3-Methylbenzoyl)amino]phenyl}-1,3-benzodioxole-5-carboxamide

  • Molecular FormulaC22H18N2O4
  • Average mass374.389 Da
  • Monoisotopic mass374.126648 Da
  • ChemSpider ID932039

More details:

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

1,3-Benzodioxole-5-carboxamide, N-[4-[(3-methylbenzoyl)amino]phenyl]- [ACD/Index Name]
N-{4-[(3-Methylbenzoyl)amino]phenyl}-1,3-benzodioxol-5-carboxamid [German] [ACD/IUPAC Name]
N-{4-[(3-Methylbenzoyl)amino]phenyl}-1,3-benzodioxole-5-carboxamide [ACD/IUPAC Name]
N-{4-[(3-Méthylbenzoyl)amino]phényl}-1,3-benzodioxole-5-carboxamide [French] [ACD/IUPAC Name]
706763-67-9 [RN]
AC1LLYYL
AGN-PC-0K0F83
AKOS000453448
Benzo[1,3]dioxole-5-carboxylic acid [4-(3-methyl-benzoylamino)-phenyl]-amide
MCULE-1808004006
More...

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

BAS 08867974 [DBID]
ZINC00813925 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 451.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 226.7±28.7 °C
    Index of Refraction: 1.702
    Molar Refractivity: 106.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 72.70
    ACD/KOC (pH 5.5): 748.37
    ACD/LogD (pH 7.4): 2.75
    ACD/BCF (pH 7.4): 72.70
    ACD/KOC (pH 7.4): 748.37
    Polar Surface Area: 77 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 64.9±3.0 dyne/cm
    Molar Volume: 274.6±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-014  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  1.637
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0032455 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.493E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -13.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3081
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0723  (months      )
   Biowin4 (Primary Survey Model) :   3.8041  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3936
   Biowin6 (MITI Non-Linear Model):   0.1192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4852
 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):  1.76E-009 Pa (1.32E-011 mm Hg)
  Log Koa (Koawin est  ): 17.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E+003 
       Octanol/air (Koa) model:  1.12E+005 
   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 =  27.9547 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.591 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    :  2405
      Log Koc:  3.381 

 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 = 2.392 (BCF = 246.8)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.012E+012  hours   (8.384E+010 days)
    Half-Life from Model Lake : 2.195E+013  hours   (9.146E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.000336        9.18         1000       
   Water     8.47            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.67            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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