ChemSpider 2D Image | Bropirimine | C10H8BrN3O


  • Molecular FormulaC10H8BrN3O
  • Average mass266.094 Da
  • Monoisotopic mass264.985077 Da
  • ChemSpider ID58914

More details:

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

2-Amino-5-brom-6-phenyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-Amino-5-bromo-6-phenyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-Amino-5-bromo-6-phényl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4(1H)-pyrimidinone, 2-amino-5-bromo-6-phenyl- [ACD/Index Name]
4(3H)-pyrimidinone, 2-amino-5-bromo-6-phenyl-
4-Pyrimidinol, 2-amino-5-bromo-6-phenyl- [ACD/Index Name]
56741-95-8 [RN]

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

AIDS186347 [DBID]
AIDS-186347 [DBID]
BAS 00485797 [DBID]
BRN 0651807 [DBID]
C13127 [DBID]
D01666 [DBID]
NSC 149027 [DBID]
NSC149027 [DBID]
PNU 54461 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 473.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 240.0±31.5 °C
Index of Refraction: 1.696
Molar Refractivity: 60.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 1.97
ACD/KOC (pH 5.5): 28.13
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.31
Polar Surface Area: 72 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 71.9±3.0 dyne/cm
Molar Volume: 158.1±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) =  0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-009  (Modified Grain method)
    Subcooled liquid VP: 8.72E-008 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):  9778
       log Kow used: 0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9251e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.082E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.34  (KowWin est)
  Log Kaw used:  -13.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7028
   Biowin2 (Non-Linear Model)     :   0.0319
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6621  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5041  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0583
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9362
 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):  1.16E-005 Pa (8.72E-008 mm Hg)
  Log Koa (Koawin est  ): 13.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.258 
       Octanol/air (Koa) model:  24.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.8392 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.398 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.294000 E-17 cm3/molecule-sec
      Half-Life =     3.898 Days (at 7E11 mol/cm3)
      Half-Life =     93.551 Hrs
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.173E+004
      Log Koc:  4.069 

 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: 0.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.44E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.756E+012  hours   (7.315E+010 days)
    Half-Life from Model Lake : 1.915E+013  hours   (7.98E+011 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       1.09e-007       2.71         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 992 hr


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