ChemSpider 2D Image | 5-Bromopyrimidine | C4H3BrN2

5-Bromopyrimidine

  • Molecular FormulaC4H3BrN2
  • Average mass158.984 Da
  • Monoisotopic mass157.947952 Da
  • ChemSpider ID70714

More details:

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

224-992-1 [EINECS]
4595-59-9 [RN]
5-Bromopyrimidine [ACD/IUPAC Name]
5-Bromopyrimidine [French] [ACD/IUPAC Name]
5-Brompyrimidin [German] [ACD/IUPAC Name]
Pyrimidine, 5-bromo- [ACD/Index Name]
??5-bromopyrimidine
[4595-59-9] [RN]
11-cis-Retinyl-palmitate
11-cis-Retinyl-palmitic acid
More...

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

MFCD00006117 [DBID]
11 [DBID]
18298_FLUKA [DBID]
219142_ALDRICH [DBID]
AC-907/25014018 [DBID]
CCRIS 4693 [DBID]
ZINC00967317 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 201.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.0±3.0 kJ/mol
Flash Point: 75.6±19.8 °C
Index of Refraction: 1.568
Molar Refractivity: 30.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.66
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 2.33
ACD/KOC (pH 5.5): 63.73
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 2.33
ACD/KOC (pH 7.4): 63.74
Polar Surface Area: 26 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 92.1±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) =  0.83
    Log Kow (Exper. database match) =  0.72
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.29  (Modified Grain method)
    MP  (exp database):  71-73 deg C
    Subcooled liquid VP: 0.788 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):  1.679e+004
       log Kow used: 0.72 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8299e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.613E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (exp database)
  Log Kaw used:  -4.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5615
   Biowin2 (Non-Linear Model)     :   0.2836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7118  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4306
   Biowin6 (MITI Non-Linear Model):   0.4498
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  105 Pa (0.788 mm Hg)
  Log Koa (Koawin est  ): 5.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E-008 
       Octanol/air (Koa) model:  2.72E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.03E-006 
       Mackay model           :  2.28E-006 
       Octanol/air (Koa) model:  2.17E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1448 E-12 cm3/molecule-sec
      Half-Life =    73.874 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.66E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.05
      Log Koc:  1.463 

 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: 0.72 (expkow database)

 Volatilization from Water:
    Henry LC:  1.16E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      637.7  hours   (26.57 days)
    Half-Life from Model Lake :       7062  hours   (294.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.34            1.77e+003    1000       
   Water     48.4            900          1000       
   Soil      47.2            1.8e+003     1000       
   Sediment  0.0977          8.1e+003     0          
     Persistence Time: 672 hr

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