ChemSpider 2D Image | 5-(2-Bromo-2-propen-1-yl)-5-propyl-2,4,6(1H,3H,5H)-pyrimidinetrione | C10H13BrN2O3

5-(2-Bromo-2-propen-1-yl)-5-propyl-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC10H13BrN2O3
  • Average mass289.126 Da
  • Monoisotopic mass288.010956 Da
  • ChemSpider ID50696

More details:






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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-bromo-2-propen-1-yl)-5-propyl- [ACD/Index Name]
5-(2-Brom-2-propen-1-yl)-5-propyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-(2-Bromo-2-propen-1-yl)-5-propyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-(2-Bromo-2-propén-1-yl)-5-propyl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-(2-Bromo-2-propenyl)-5-propyl-2,4,6(1H,3H,5H)-pyrimidinetrione
5-(2-Bromo-2-propenyl)-5-propyl-hexahydropyrimidin-2,4,6-trione
5-(2-Bromoallyl)-5-propylbarbituric acid
5-(n-Propyl)-5-(2-bromoallyl)barbituric acid
91062-54-3 [RN]
Barbituric acid, 5-(2-bromoallyl)-5-propyl-
More...

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

BRN 0532996 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2013 (estimated with error: 89) NIST Spectra mainlib_281563
      1970 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; End time: 5 min; Start time: 3 min; CAS no: 91062543; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Maurer, H.H., Identification and differentiation of barbiturates, other sedative-hypnotics and their metabolites in urine integrated in a general screening procedure using computerized gas chromatography-mass spectrometry, J. Chromatogr., 530, 1990, 307-326.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.510
Molar Refractivity: 60.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.40
ACD/KOC (pH 5.5): 198.40
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.14
ACD/KOC (pH 7.4): 141.68
Polar Surface Area: 75 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 202.7±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-012  (Modified Grain method)
    Subcooled liquid VP: 6.11E-010 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):  378.3
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  697.56 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.695E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -11.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3798
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3771  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3125  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1774
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7123
 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):  8.15E-008 Pa (6.11E-010 mm Hg)
  Log Koa (Koawin est  ): 13.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.8 
       Octanol/air (Koa) model:  4.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8031 E-12 cm3/molecule-sec
      Half-Life =     0.431 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.175 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.159250 E-17 cm3/molecule-sec
      Half-Life =     7.196 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.7
      Log Koc:  2.024 

 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 = 0.720 (BCF = 5.243)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  9.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.055E+010  hours   (4.394E+008 days)
    Half-Life from Model Lake :  1.15E+011  hours   (4.794E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.00225         9.76         1000       
   Water     26.1            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.34e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement