ChemSpider 2D Image | 5-(4-Dimethylamino-3-nitro-benzylidene)-1,3-diphenyl-pyrimidine-2,4,6-trione | C25H20N4O5

5-(4-Dimethylamino-3-nitro-benzylidene)-1,3-diphenyl-pyrimidine-2,4,6-trione

  • Molecular FormulaC25H20N4O5
  • Average mass456.450 Da
  • Monoisotopic mass456.143372 Da
  • ChemSpider ID501926

More details:

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[[4-(dimethylamino)-3-nitrophenyl]methylene]-1,3-diphenyl- [ACD/Index Name]
2,4,6(1H,3H,5H)-Pyrimidintrione, 1,3-diphenyl-5-(4-dimethylamino-5-nitrophenyl-methylene)-
5-(4-Dimethylamino-3-nitro-benzylidene)-1,3-diphenyl-pyrimidine-2,4,6-trione
5-[4-(Dimethylamino)-3-nitrobenzyliden]-1,3-diphenyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-[4-(Dimethylamino)-3-nitrobenzylidene]-1,3-diphenyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-[4-(Diméthylamino)-3-nitrobenzylidène]-1,3-diphényl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-{[4-(dimethylamino)-3-nitrophenyl]methylidene}-1,3-diphenyl-1,3-diazinane-2,4,6-trione

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

BAS 00675119 [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: 631.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 335.4±34.3 °C
Index of Refraction: 1.708
Molar Refractivity: 126.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 281.25
ACD/KOC (pH 5.5): 1970.92
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 281.26
ACD/KOC (pH 7.4): 1970.94
Polar Surface Area: 107 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 69.6±3.0 dyne/cm
Molar Volume: 324.1±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  729.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-017  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  1.751
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7508e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.288E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -14.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2761
   Biowin2 (Non-Linear Model)     :   0.0099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8101  (months      )
   Biowin4 (Primary Survey Model) :   2.8026  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8044
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4897
 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):  3.52E-012 Pa (2.64E-014 mm Hg)
  Log Koa (Koawin est  ): 17.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E+005 
       Octanol/air (Koa) model:  2.29E+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 =  81.4629 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.576 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    :  1.212E+005
      Log Koc:  5.084 

 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 = 1.905 (BCF = 80.35)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.992E+013  hours   (8.299E+011 days)
    Half-Life from Model Lake : 2.173E+014  hours   (9.054E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.0187          2.54         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.686           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

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