ChemSpider 2D Image | 5-Bromo-2-(1H-pyrrol-1-yl)pyrimidine | C8H6BrN3

5-Bromo-2-(1H-pyrrol-1-yl)pyrimidine

  • Molecular FormulaC8H6BrN3
  • Average mass224.057 Da
  • Monoisotopic mass222.974503 Da
  • ChemSpider ID1228821

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

478258-70-7 [RN]
5-Brom-2-(1H-pyrrol-1-yl)pyrimidin [German] [ACD/IUPAC Name]
5-Bromo-2-(1H-pyrrol-1-yl)pyrimidine [ACD/IUPAC Name]
5-Bromo-2-(1H-pyrrol-1-yl)pyrimidine [French] [ACD/IUPAC Name]
MFCD01871728 [MDL number]
Pyrimidine, 5-bromo-2-(1H-pyrrol-1-yl)- [ACD/Index Name]
(E)-3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acrylic acid;3-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)acrylic acid
1,4-Benzodioxan-6-acrylic acid
5-BROMO-2-(PYRROL-1-YL)PYRIMIDINE
5-bromo-2-pyrrol-1-ylpyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bionet2_000456 [DBID]
ZINC01402800 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 381.1±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.9±3.0 kJ/mol
    Flash Point: 184.3±25.7 °C
    Index of Refraction: 1.683
    Molar Refractivity: 51.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 14.19
    ACD/KOC (pH 5.5): 232.41
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 14.19
    ACD/KOC (pH 7.4): 232.41
    Polar Surface Area: 31 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 53.6±7.0 dyne/cm
    Molar Volume: 137.0±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000243  (Modified Grain method)
    Subcooled liquid VP: 0.00143 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):  5802
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24569 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-012  atm-m3/mole
   Group Method:   5.35E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.235E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -9.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5305
   Biowin2 (Non-Linear Model)     :   0.1358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5680  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3710  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2616
   Biowin6 (MITI Non-Linear Model):   0.1519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  0.191 Pa (0.00143 mm Hg)
  Log Koa (Koawin est  ): 10.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-005 
       Octanol/air (Koa) model:  0.0064 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000568 
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  0.339 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.1034 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.166 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000913 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  594.9
      Log Koc:  2.774 

 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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  7.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.231E+008  hours   (5.129E+006 days)
    Half-Life from Model Lake : 1.343E+009  hours   (5.595E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       9.37e-005       2.33         1000       
   Water     41.9            900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


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