ChemSpider 2D Image | Pyrazine, (chloromethyl)- | C11H15BrN2

Pyrazine, (chloromethyl)-

  • Molecular FormulaC11H15BrN2
  • Average mass255.154 Da
  • Monoisotopic mass254.041855 Da
  • ChemSpider ID765401

More details:






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

1-(4-Brombenzyl)piperazin [German] [ACD/IUPAC Name]
1-(4-Bromobenzyl)piperazine [ACD/IUPAC Name]
1-(4-Bromobenzyl)pipérazine [French] [ACD/IUPAC Name]
1-[(4-bromophenyl)methyl]piperazine
91345-62-9 [RN]
Piperazine, 1-[(4-bromophenyl)methyl]- [ACD/Index Name]
Pyrazine, (chloromethyl)-
[(4-bromophenyl)methyl]piperazine
[91345-62-9]
1- piperazine
More...

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

MFCD02177416 [DBID]
04695_FLUKA [DBID]
650234_ALDRICH [DBID]
BIM-0035466.P001 [DBID]
CBMicro_035222 [DBID]
CCRIS 4693 [DBID]
EU-0007961 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-40094]
    • Safety:

      20/21/22 Novochemy [NC-40094]
      20/21/36/37/39 Novochemy [NC-40094]
      20-26-36/37/39-45-60 Alfa Aesar H55145
      22-34 Alfa Aesar H55145
      8 Alfa Aesar H55145
      Danger Alfa Aesar H55145
      GHS07; GHS09 Novochemy [NC-40094]
      H302-H314 Alfa Aesar H55145
      H304; H332 Novochemy [NC-40094]
      IRRITANT Matrix Scientific 027772
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501 Alfa Aesar H55145
      P332+P313; P305+P351+P338 Novochemy [NC-40094]
      R22 Novochemy [NC-40094]
      Warning Novochemy [NC-40094]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 329.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 153.0±23.7 °C
Index of Refraction: 1.576
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.49
Polar Surface Area: 15 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 188.0±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.12E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000471 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):  4332
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80573 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.743E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -8.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4643
   Biowin2 (Non-Linear Model)     :   0.0321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2689  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0814  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1244
   Biowin6 (MITI Non-Linear Model):   0.0407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9306
 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):  0.0628 Pa (0.000471 mm Hg)
  Log Koa (Koawin est  ): 10.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.78E-005 
       Octanol/air (Koa) model:  0.00396 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00172 
       Mackay model           :  0.00381 
       Octanol/air (Koa) model:  0.241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.9177 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.706 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4377
      Log Koc:  3.641 

 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 = 0.848 (BCF = 7.042)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.034E+006  hours   (2.514E+005 days)
    Half-Life from Model Lake : 6.582E+007  hours   (2.743E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.00146         1.41         1000       
   Water     23              900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.0897          8.1e+003     0          
     Persistence Time: 1.41e+003 hr




                    

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