ChemSpider 2D Image | MFCD00225220 | C27H25N3O3

MFCD00225220

  • Molecular FormulaC27H25N3O3
  • Average mass439.506 Da
  • Monoisotopic mass439.189606 Da
  • ChemSpider ID1017784

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[[4-(dimethylamino)phenyl]methylene]-1,3-bis(2-methylphenyl)- [ACD/Index Name]
5-[4-(Dimethylamino)benzyliden]-1,3-bis(2-methylphenyl)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-[4-(Dimethylamino)benzylidene]-1,3-bis(2-methylphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-[4-(Diméthylamino)benzylidène]-1,3-bis(2-méthylphényl)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
MFCD00225220
313499-08-0 [RN]
5-(4-DIMETHYLAMINO-BENZYLIDENE)-1,3-DI-O-TOLYL-PYRIMIDINE-2,4,6-TRIONE
5-[[4-(dimethylamino)phenyl]methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione
5-{[4-(dimethylamino)phenyl]methylidene}-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione
AC1LNSB0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-034/32863025 [DBID]
ZINC00977714 [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: 599.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 253.5±25.2 °C
    Index of Refraction: 1.675
    Molar Refractivity: 129.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.59
    ACD/LogD (pH 5.5): 4.79
    ACD/BCF (pH 5.5): 2571.94
    ACD/KOC (pH 5.5): 9600.71
    ACD/LogD (pH 7.4): 4.79
    ACD/BCF (pH 7.4): 2579.30
    ACD/KOC (pH 7.4): 9628.19
    Polar Surface Area: 61 Å2
    Polarizability: 51.3±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 344.8±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  697.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-016  (Modified Grain method)
    Subcooled liquid VP: 1.97E-013 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):  2.055
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9177e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.86E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.109E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -13.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4424
   Biowin2 (Non-Linear Model)     :   0.0134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8234  (months      )
   Biowin4 (Primary Survey Model) :   2.7886  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4917
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3601
 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):  2.63E-011 Pa (1.97E-013 mm Hg)
  Log Koa (Koawin est  ): 16.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+005 
       Octanol/air (Koa) model:  1.82E+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 = 213.4469 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  2.815E+005
      Log Koc:  5.449 

 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 = 1.939 (BCF = 86.84)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  8.86E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.385E+012  hours   (5.772E+010 days)
    Half-Life from Model Lake : 1.511E+013  hours   (6.297E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.0182          1.1          1000       
   Water     12.3            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.887           1.3e+004     0          
     Persistence Time: 1.97e+003 hr

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