ChemSpider 2D Image | 1-[1-(Allyloxy)ethyl]-5-bromo-6-methyl-2,4(1H,3H)-pyrimidinedione | C10H13BrN2O3

1-[1-(Allyloxy)ethyl]-5-bromo-6-methyl-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC10H13BrN2O3
  • Average mass289.126 Da
  • Monoisotopic mass288.010956 Da
  • ChemSpider ID332268

More details:






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

1-[1-(Allyloxy)ethyl]-5-brom-6-methyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
1-[1-(Allyloxy)ethyl]-5-bromo-6-methyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
1-[1-(Allyloxy)éthyl]-5-bromo-6-méthyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
2,4(1H,3H)-Pyrimidinedione, 5-bromo-6-methyl-1-[1-(2-propen-1-yloxy)ethyl]- [ACD/Index Name]
1-(1-(Allyloxy)ethyl)-5-bromo-6-methyl-2,4(1H,3H)-pyrimidinedione

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

AIDS140455 [DBID]
AIDS-140455 [DBID]
NCI60_018345 [DBID]
NSC652286 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.546
Molar Refractivity: 62.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.57
ACD/KOC (pH 5.5): 161.81
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.21
ACD/KOC (pH 7.4): 117.12
Polar Surface Area: 59 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 196.8±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-009  (Modified Grain method)
    Subcooled liquid VP: 1.13E-007 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):  1034
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  648.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.740E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -9.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2164
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5805  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0317
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4183
 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):  1.51E-005 Pa (1.13E-007 mm Hg)
  Log Koa (Koawin est  ): 10.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.199 
       Octanol/air (Koa) model:  0.00531 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.878 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  0.298 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.8261 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.445 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.359250 E-17 cm3/molecule-sec
      Half-Life =     0.843 Days (at 7E11 mol/cm3)
      Half-Life =     20.235 Hrs
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.27
      Log Koc:  1.285 

 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 = 0.326 (BCF = 2.117)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.114E+007  hours   (1.714E+006 days)
    Half-Life from Model Lake : 4.488E+008  hours   (1.87E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.00326         2.53         1000       
   Water     36.1            900          1000       
   Soil      63.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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