ChemSpider 2D Image | N-{(E)-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)[(6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)amino]methylene}benzamide | C23H23N5O4

N-{(E)-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)[(6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)amino]methylene}benzamide

  • Molecular FormulaC23H23N5O4
  • Average mass433.460 Da
  • Monoisotopic mass433.175018 Da
  • ChemSpider ID2223164

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benzamide, N-[(1E)-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino][(1,6-dihydro-6-oxo-4-propyl-2-pyrimidinyl)amino]methylene]-
Benzamide, N-[(1Z)-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino][(1,4-dihydro-4-oxo-6-propyl-2-pyrimidinyl)amino]methylene]- [ACD/Index Name]
N-{(E)-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)[(6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)amino]methylene}benzamide
N-{(Z)-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)[(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)amino]methylen}benzamid [German] [ACD/IUPAC Name]
N-{(Z)-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)[(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)amino]methylene}benzamide [ACD/IUPAC Name]
N-{(Z)-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)[(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)amino]méthylène}benzamide [French] [ACD/IUPAC Name]
N-{(Z)-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)[(4-oxo-6-propyl-1,4-dihydropyrimidin-2-yl)amino]methylene}benzamide
2-{[(1Z)-1-(2H,3H-benzo[3,4-e]1,4-dioxan-6-ylamino)-3-oxo-3-phenyl-2-azaprop-1-enyl]amino}-6-propylhydropyrimidin-4-one
700850-93-7 [RN]
AC1MFSWC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000049431 [DBID]
SMR000075390 [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: 589.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 310.0±32.9 °C
    Index of Refraction: 1.662
    Molar Refractivity: 117.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 113.47
    ACD/KOC (pH 5.5): 1028.82
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 104.43
    ACD/KOC (pH 7.4): 946.86
    Polar Surface Area: 113 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 54.1±7.0 dyne/cm
    Molar Volume: 318.7±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-017  (Modified Grain method)
    Subcooled liquid VP: 7.6E-014 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):  7.752
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1595.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.87E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.355E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -19.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6993
   Biowin2 (Non-Linear Model)     :   0.7759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0121  (months      )
   Biowin4 (Primary Survey Model) :   3.2731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1340
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0279
 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):  1.01E-011 Pa (7.6E-014 mm Hg)
  Log Koa (Koawin est  ): 22.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96E+005 
       Octanol/air (Koa) model:  3.84E+009 
   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 = 360.7295 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.349 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  1.717E+006
      Log Koc:  6.235 

 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 = 1.453 (BCF = 28.38)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  9.87E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.235E+018  hours   (5.146E+016 days)
    Half-Life from Model Lake : 1.347E+019  hours   (5.614E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       1.49e-007       0.691        1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.188           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

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