ChemSpider 2D Image | 1,3-Dimethyl-5-{[(piperidin-4-ylmethyl)-amino]-methylene}-pyrimidine-2,4,6-trione | C13H20N4O3

1,3-Dimethyl-5-{[(piperidin-4-ylmethyl)-amino]-methylene}-pyrimidine-2,4,6-trione

  • Molecular FormulaC13H20N4O3
  • Average mass280.323 Da
  • Monoisotopic mass280.153534 Da
  • ChemSpider ID4519186

More details:

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

1,3-Dimethyl-5-{[(4-piperidinylmethyl)amino]methylen}-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
1,3-Dimethyl-5-{[(4-piperidinylmethyl)amino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
1,3-Diméthyl-5-{[(4-pipéridinylméthyl)amino]méthylène}-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
1,3-Dimethyl-5-{[(piperidin-4-ylmethyl)amino]methylene}pyrimidine-2,4,6(1H,3H,5H)-trione
1,3-Dimethyl-5-{[(piperidin-4-ylmethyl)-amino]-methylene}-pyrimidine-2,4,6-trione
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl-5-[[(4-piperidinylmethyl)amino]methylene]- [ACD/Index Name]
1,3-Dimethyl-5-(((piperidin-4-ylmethyl)amino)methylene)pyrimidine-2,4,6(1H,3H,5H)-trione
1,3-Dimethyl-5-([(4-piperidinylmethyl)amino]methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione
1,3-dimethyl-5-[(piperidin-4-ylmethylamino)methylidene]-1,3-diazinane-2,4,6-trione
1,3-dimethyl-5-{[(4-piperidylmethyl)amino]methylene}-1,3-dihydropyrimidine-2,4,6-trione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01257276 [DBID]
MLS000526371 [DBID]
SDCCGMLS-0064901.P001 [DBID]
SMR000116845 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 398.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 194.5±30.7 °C
Index of Refraction: 1.582
Molar Refractivity: 74.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.31
ACD/LogD (pH 5.5): -3.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 82 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 222.6±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) =  -0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-011  (Modified Grain method)
    Subcooled liquid VP: 3.1E-009 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):  6.648e+004
       log Kow used: -0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.076E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.73  (KowWin est)
  Log Kaw used:  -17.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9217
   Biowin2 (Non-Linear Model)     :   0.7769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6286  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0925
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5434
 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):  4.13E-007 Pa (3.1E-009 mm Hg)
  Log Koa (Koawin est  ): 17.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26 
       Octanol/air (Koa) model:  4.12E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.9906 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.738 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  248.6
      Log Koc:  2.395 

 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: -0.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.617E+016  hours   (1.507E+015 days)
    Half-Life from Model Lake : 3.946E+017  hours   (1.644E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.66e-010       1.46         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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