ChemSpider 2D Image | 5-[4-(Benzyloxy)-3-chloro-5-ethoxybenzylidene]-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione | C22H21ClN2O5

5-[4-(Benzyloxy)-3-chloro-5-ethoxybenzylidene]-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC22H21ClN2O5
  • Average mass428.866 Da
  • Monoisotopic mass428.113892 Da
  • ChemSpider ID1668119

More details:

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[[3-chloro-5-ethoxy-4-(phenylmethoxy)phenyl]methylene]-1,3-dimethyl- [ACD/Index Name]
5-[4-(Benzyloxy)-3-chlor-5-ethoxybenzyliden]-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-[4-(Benzyloxy)-3-chloro-5-ethoxybenzylidene]-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-[4-(Benzyloxy)-3-chloro-5-éthoxybenzylidène]-1,3-diméthyl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-(4-Benzyloxy-3-chloro-5-ethoxy-benzylidene)-1,3-dimethyl-pyrimidine-2,4,6-trione
5-[4-(benzyloxy)-3-chloro-5-ethoxybenzylidene]-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione

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

ChemDiv1_004151 [DBID]
ZINC02878278 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 571.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 299.3±32.9 °C
Index of Refraction: 1.620
Molar Refractivity: 113.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 146.90
ACD/KOC (pH 5.5): 1238.11
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 146.90
ACD/KOC (pH 7.4): 1238.11
Polar Surface Area: 76 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 323.0±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-015  (Modified Grain method)
    Subcooled liquid VP: 2.44E-012 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):  1.395
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034288 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.274E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -16.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7529
   Biowin2 (Non-Linear Model)     :   0.7683
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9506  (months      )
   Biowin4 (Primary Survey Model) :   3.2228  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1085
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0464
 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):  3.25E-010 Pa (2.44E-012 mm Hg)
  Log Koa (Koawin est  ): 19.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E+003 
       Octanol/air (Koa) model:  1.3E+007 
   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 =  42.7784 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.000 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    :  1.455E+004
      Log Koc:  4.163 

 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 = 2.151 (BCF = 141.5)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.249E+014  hours   (2.187E+013 days)
    Half-Life from Model Lake : 5.726E+015  hours   (2.386E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       8.3e-006        4.11         1000       
   Water     8.88            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.27            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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