ChemSpider 2D Image | (5E)-1-Butyl-5-{1-[(3-hydroxypropyl)amino]propylidene}-2,4,6(1H,3H,5H)-pyrimidinetrione | C14H23N3O4

(5E)-1-Butyl-5-{1-[(3-hydroxypropyl)amino]propylidene}-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC14H23N3O4
  • Average mass297.350 Da
  • Monoisotopic mass297.168854 Da
  • ChemSpider ID21342122

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-1-Butyl-5-{1-[(3-hydroxypropyl)amino]propyliden}-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
(5E)-1-Butyl-5-{1-[(3-hydroxypropyl)amino]propylidene}-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5E)-1-Butyl-5-{1-[(3-hydroxypropyl)amino]propylidène}-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-butyl-5-[1-[(3-hydroxypropyl)amino]propylidene]-, (5E)- [ACD/Index Name]
(5E)-1-butyl-5-[1-(3-hydroxypropylamino)propylidene]-1,3-diazinane-2,4,6-trione
(5E)-3-butyl-6-hydroxy-5-{1-[(3-hydroxypropyl)amino]propylidene}pyrimidine-2,4(3H,5H)-dione
573932-18-0 [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: 459.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±6.0 kJ/mol
    Flash Point: 231.4±31.5 °C
    Index of Refraction: 1.568
    Molar Refractivity: 77.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.00
    ACD/LogD (pH 5.5): -1.39
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.87
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 102 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 47.2±7.0 dyne/cm
    Molar Volume: 237.1±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) =  0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-014  (Modified Grain method)
    Subcooled liquid VP: 5.41E-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):  331.6
       log Kow used: 0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42580 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 :   2.25E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.236E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (KowWin est)
  Log Kaw used:  -14.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0270
   Biowin2 (Non-Linear Model)     :   0.9457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0248  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8605  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3687
   Biowin6 (MITI Non-Linear Model):   0.0916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8512
 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):  7.21E-010 Pa (5.41E-012 mm Hg)
  Log Koa (Koawin est  ): 14.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.16E+003 
       Octanol/air (Koa) model:  55.7 
   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 = 112.0385 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.146 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  56.34
      Log Koc:  1.751 

 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: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.487E+012  hours   (1.87E+011 days)
    Half-Life from Model Lake : 4.895E+013  hours   (2.04E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.00129         2.09         1000       
   Water     38              360          1000       
   Soil      62              720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 584 hr

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