ChemSpider 2D Image | (5Z)-1-(2,5-Dimethoxyphenyl)-5-{[(2,5-dimethoxyphenyl)amino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione | C21H21N3O7

(5Z)-1-(2,5-Dimethoxyphenyl)-5-{[(2,5-dimethoxyphenyl)amino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC21H21N3O7
  • Average mass427.407 Da
  • Monoisotopic mass427.137939 Da
  • ChemSpider ID4496391

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-1-(2,5-Dimethoxyphenyl)-5-{[(2,5-dimethoxyphenyl)amino]methylen}-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
(5Z)-1-(2,5-Dimethoxyphenyl)-5-{[(2,5-dimethoxyphenyl)amino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5Z)-1-(2,5-Diméthoxyphényl)-5-{[(2,5-diméthoxyphényl)amino]méthylène}-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-(2,5-dimethoxyphenyl)-5-[[(2,5-dimethoxyphenyl)amino]methylene]-, (5Z)- [ACD/Index Name]
(5Z)-5-[(2,5-DIMETHOXYANILINO)METHYLIDENE]-1-(2,5-DIMETHOXYPHENYL)-1,3-DIAZINANE-2,4,6-TRIONE
1-(2,5-Dimethoxyphenyl)-5-{[(2,5-dimethoxyphenyl)amino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]

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

BIM-0019820.P001 [DBID]
ZINC03880764 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.651
Molar Refractivity: 112.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.00
ACD/KOC (pH 5.5): 123.03
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.16
Polar Surface Area: 115 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 62.4±3.0 dyne/cm
Molar Volume: 307.8±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  736.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.81E-018  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  366.5
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.84539 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.198E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -19.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8380
   Biowin2 (Non-Linear Model)     :   0.9825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8872  (months      )
   Biowin4 (Primary Survey Model) :   3.4312  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1209
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3059
 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):  2.39E-012 Pa (1.79E-014 mm Hg)
  Log Koa (Koawin est  ): 20.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+006 
       Octanol/air (Koa) model:  1.58E+008 
   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 = 210.7056 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  6724
      Log Koc:  3.828 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.203E+018  hours   (1.751E+017 days)
    Half-Life from Model Lake : 4.585E+019  hours   (1.91E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.07e-007       1.21         1000       
   Water     44.6            1.44e+003    1000       
   Soil      55.3            2.88e+003    1000       
   Sediment  0.0932          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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