ChemSpider 2D Image | 5-(4-Benzyloxy-benzylidene)-1,3-dimethyl-pyrimidine-2,4,6-trione | C20H18N2O4

5-(4-Benzyloxy-benzylidene)-1,3-dimethyl-pyrimidine-2,4,6-trione

  • Molecular FormulaC20H18N2O4
  • Average mass350.368 Da
  • Monoisotopic mass350.126648 Da
  • ChemSpider ID1691136

More details:






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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl-5-[[4-(phenylmethoxy)phenyl]methylene]- [ACD/Index Name]
5-(4-Benzyloxy-benzylidene)-1,3-dimethyl-pyrimidine-2,4,6-trione
5-[4-(Benzyloxy)benzyliden]-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-[4-(Benzyloxy)benzylidene]-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-[4-(Benzyloxy)benzylidène]-1,3-diméthyl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
1,3-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
1,3-dimethyl-5-{[4-(phenylmethoxy)phenyl]methylene}-1,3-dihydropyrimidine-2,4,6-trione
321657-70-9 [RN]
5-((4-(BENZYLOXY)PHENYL)METHYLENE)-1,3-DIMETHYL-2,4,6(1H,3H,5H)-PYRIMIDINETRIONE
5-(4-(benzyloxy)benzylidene)-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12888251 [DBID]
BAS 00852726 [DBID]
Bionet1_003678 [DBID]
ZINC02930804 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 516.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 265.9±32.9 °C
Index of Refraction: 1.638
Molar Refractivity: 97.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.63
ACD/KOC (pH 5.5): 344.80
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.63
ACD/KOC (pH 7.4): 344.80
Polar Surface Area: 67 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 270.5±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-013  (Modified Grain method)
    Subcooled liquid VP: 6.4E-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):  16.82
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.660E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -14.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8407
   Biowin2 (Non-Linear Model)     :   0.8890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3888  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1097
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1334
 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):  8.53E-009 Pa (6.4E-011 mm Hg)
  Log Koa (Koawin est  ): 17.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  352 
       Octanol/air (Koa) model:  1.51E+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 =  44.5201 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.883 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    :  6567
      Log Koc:  3.817 

 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 = 1.612 (BCF = 40.91)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.761E+013  hours   (1.15E+012 days)
    Half-Life from Model Lake : 3.011E+014  hours   (1.255E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       7.57e-006       4            1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.292           8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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