ChemSpider 2D Image | (5E)-1-(3-Chlorophenyl)-5-[(1-piperidinylamino)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione | C16H17ClN4O3

(5E)-1-(3-Chlorophenyl)-5-[(1-piperidinylamino)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC16H17ClN4O3
  • Average mass348.784 Da
  • Monoisotopic mass348.098907 Da
  • ChemSpider ID4608902

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-1-(3-Chlorophenyl)-5-[(1-piperidinylamino)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5E)-1-(3-Chlorophényl)-5-[(1-pipéridinylamino)méthylène]-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
(5E)-1-(3-Chlorphenyl)-5-[(1-piperidinylamino)methylen]-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-(3-chlorophenyl)-5-[(1-piperidinylamino)methylene]-, (5E)- [ACD/Index Name]
(5E)-1-(3-chlorophenyl)-5-[(piperidin-1-ylamino)methylidene]pyrimidine-2,4,6(1H,3H,5H)-trione

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.664
Molar Refractivity: 88.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.03
ACD/KOC (pH 5.5): 89.70
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.12
ACD/KOC (pH 7.4): 25.00
Polar Surface Area: 82 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 69.1±5.0 dyne/cm
Molar Volume: 239.7±5.0 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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-015  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  2184
       log Kow used: 0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.745E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -16.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3991
   Biowin2 (Non-Linear Model)     :   0.0187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2218  (months      )
   Biowin4 (Primary Survey Model) :   3.1792  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5546
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6215
 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):  3.29E-010 Pa (2.47E-012 mm Hg)
  Log Koa (Koawin est  ): 17.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E+003 
       Octanol/air (Koa) model:  3.17E+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 = 104.7289 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.226 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    :  1189
      Log Koc:  3.075 

 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: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.664E+015  hours   (6.935E+013 days)
    Half-Life from Model Lake : 1.816E+016  hours   (7.565E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.5e-006        2.41         1000       
   Water     47.1            1.44e+003    1000       
   Soil      52.8            2.88e+003    1000       
   Sediment  0.0947          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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