ChemSpider 2D Image | 1,3-Dimethyl-5-bromouracil | C6H7BrN2O2

1,3-Dimethyl-5-bromouracil

  • Molecular FormulaC6H7BrN2O2
  • Average mass219.036 Da
  • Monoisotopic mass217.969086 Da
  • ChemSpider ID73529

More details:






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

1,3-Dimethyl-5-bromouracil
2,4(1H,3H)-Pyrimidinedione, 5-bromo-1,3-dimethyl- [ACD/Index Name]
5-Brom-1,3-dimethyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
5-bromo-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
5-Bromo-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
5-Bromo-1,3-diméthyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
5-bromo-1,3-dimethylpyrimidine-2,4(1H,3H)-dione
7033-39-8 [RN]
T6NVNVJ A1 C1 EE [WLN]
Uracil, 5-bromo-1,3-dimethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

414190_ALDRICH [DBID]
AG-670/02635045 [DBID]
ZINC00161371 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 242.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 100.2±30.1 °C
Index of Refraction: 1.585
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 2.05
ACD/KOC (pH 5.5): 58.16
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 2.05
ACD/KOC (pH 7.4): 58.16
Polar Surface Area: 41 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 127.2±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) =  -0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.37E-006  (Modified Grain method)
    Subcooled liquid VP: 6.95E-005 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):  1887
       log Kow used: -0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1426.4 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 :   8.33E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.202E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.05  (KowWin est)
  Log Kaw used:  -8.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5971
   Biowin2 (Non-Linear Model)     :   0.0105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7441  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5671  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1643
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9625
 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):  0.00927 Pa (6.95E-005 mm Hg)
  Log Koa (Koawin est  ): 8.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000324 
       Octanol/air (Koa) model:  6.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0116 
       Mackay model           :  0.0252 
       Octanol/air (Koa) model:  0.00512 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8599 E-12 cm3/molecule-sec
      Half-Life =     1.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.330 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.024500 E-17 cm3/molecule-sec
      Half-Life =    46.775 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.27
      Log Koc:  1.123 

 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: -0.05 (estimated)

 Volatilization from Water:
    Henry LC:  8.33E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.04E+007  hours   (4.334E+005 days)
    Half-Life from Model Lake : 1.135E+008  hours   (4.728E+006 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       0.00117         31.7         1000       
   Water     45.9            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr




                    

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