ChemSpider 2D Image | 5-Bromo-2-chloropyrimidine | C4H2BrClN2


  • Molecular FormulaC4H2BrClN2
  • Average mass193.429 Da
  • Monoisotopic mass191.908981 Da
  • ChemSpider ID527333

More details:

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

32779-36-5 [RN]
5-Brom-2-chlorpyrimidin [German] [ACD/IUPAC Name]
5-Bromo-2-chloropyrimidine [ACD/IUPAC Name]
5-Bromo-2-chloropyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 5-bromo-2-chloro- [ACD/Index Name]
.; 49850-62-6, 69034-12-4, 32779-36-5
5-bromo-2- chloropyrimidine
5-Bromo-2-Chloropyrimidine (en)

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

47149_FLUKA [DBID]
AA-516/30054033 [DBID]
MFCD00483232 [DBID]
ZINC01529074 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Crystal Novochemy [NC-05216]
    • Safety:

      20/21/36/37/39 Novochemy [NC-05216]
      26-37 Alfa Aesar L18360
      36/37/38 Alfa Aesar L18360
      36/37/38 Novochemy [NC-05216]
      GHS07 Biosynth Q-102306
      GHS07; GHS09 Novochemy [NC-05216]
      H302+H312+H332 W&J PharmaChem, Inc. [201172]
      H315; H319; H335 Biosynth Q-102306
      H315-H319-H335 Alfa Aesar L18360
      H332; H403 Novochemy [NC-05216]
      IRRITANT Matrix Scientific 008706
      Irritant/Lachrymatory/Light Sensitive SynQuest 3H32-D-X9, 61057
      Irritant/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon SynQuest 3H32-D-X9
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-05216]
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-102306
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L18360
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [201172]
      R36/37/38 SynQuest 3H32-D-X9, 61057
      R52/53 Novochemy [NC-05216]
      S22,S24/25,S26,S36/37/38,S45 SynQuest 3H32-D-X9, 61057
      Warning Alfa Aesar L18360
      Warning Biosynth Q-102306
      Warning Novochemy [NC-05216]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L18360
      Xi Abblis Chemicals AB1001280
  • Gas Chromatography

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

Density: 1.9±0.1 g/cm3
Boiling Point: 291.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 130.1±19.8 °C
Index of Refraction: 1.588
Molar Refractivity: 35.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.20
ACD/KOC (pH 5.5): 97.28
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.20
ACD/KOC (pH 7.4): 97.28
Polar Surface Area: 26 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 104.0±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.113  (Modified Grain method)
    Subcooled liquid VP: 0.162 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):  2600
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.62E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.106E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -4.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3627
   Biowin2 (Non-Linear Model)     :   0.0313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4291  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2498  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3261
   Biowin6 (MITI Non-Linear Model):   0.1772
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2430
 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):  21.6 Pa (0.162 mm Hg)
  Log Koa (Koawin est  ): 5.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E-007 
       Octanol/air (Koa) model:  2.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.02E-006 
       Mackay model           :  1.11E-005 
       Octanol/air (Koa) model:  1.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0423 E-12 cm3/molecule-sec
      Half-Life =   253.019 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.06E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.05
      Log Koc:  1.673 

 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 = 0.436 (BCF = 2.726)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  8.62E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      946.1  hours   (39.42 days)
    Half-Life from Model Lake : 1.044E+004  hours   (434.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.44            6.07e+003    1000       
   Water     38.8            900          1000       
   Soil      57.7            1.8e+003     1000       
   Sediment  0.0964          8.1e+003     0          
     Persistence Time: 796 hr


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