ChemSpider 2D Image | 1,3-Diethyl-5-({[3-(1H-imidazol-1-yl)propyl]amino}methylene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione | C15H21N5O2S

1,3-Diethyl-5-({[3-(1H-imidazol-1-yl)propyl]amino}methylene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione

  • Molecular FormulaC15H21N5O2S
  • Average mass335.424 Da
  • Monoisotopic mass335.141602 Da
  • ChemSpider ID4755100

More details:

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

1,3-Diethyl-5-({[3-(1H-imidazol-1-yl)propyl]amino}methylen)-2-thioxodihydro-4,6(1H,5H)-pyrimidindion [German] [ACD/IUPAC Name]
1,3-Diethyl-5-({[3-(1H-imidazol-1-yl)propyl]amino}methylene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [ACD/IUPAC Name]
1,3-Diéthyl-5-({[3-(1H-imidazol-1-yl)propyl]amino}méthylène)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [French] [ACD/IUPAC Name]
1,3-Diethyl-5-({[3-(1H-imidazol-1-yl)propyl]amino}methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
4,6(1H,5H)-Pyrimidinedione, 1,3-diethyldihydro-5-[[[3-(1H-imidazol-1-yl)propyl]amino]methylene]-2-thioxo- [ACD/Index Name]
1,3-diethyl-5-({[3-(1H-imidazol-1-yl)propyl]amino}methylidene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
1,3-diethyl-5-[(3-imidazol-1-ylpropylamino)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
380878-57-9 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 499.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 255.8±31.5 °C
    Index of Refraction: 1.635
    Molar Refractivity: 93.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: -0.02
    ACD/LogD (pH 5.5): -1.36
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.05
    ACD/LogD (pH 7.4): -0.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 18.31
    Polar Surface Area: 103 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 49.6±7.0 dyne/cm
    Molar Volume: 260.4±7.0 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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.25E-014  (Modified Grain method)
    Subcooled liquid VP: 3.88E-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):  856.4
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1270.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.767E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -13.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1620
   Biowin2 (Non-Linear Model)     :   0.9913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3739  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8179  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2795
   Biowin6 (MITI Non-Linear Model):   0.0433
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5114
 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):  5.17E-009 Pa (3.88E-011 mm Hg)
  Log Koa (Koawin est  ): 14.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  580 
       Octanol/air (Koa) model:  34.7 
   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 = 156.6264 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.819 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    :  218.2
      Log Koc:  2.339 

 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 = 0.154 (BCF = 1.425)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.809E+011  hours   (2.004E+010 days)
    Half-Life from Model Lake : 5.246E+012  hours   (2.186E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00117         1.62         1000       
   Water     39.4            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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