ChemSpider 2D Image | 5-Bromo-2-cyanopyridine | C6H3BrN2


  • Molecular FormulaC6H3BrN2
  • Average mass183.005 Da
  • Monoisotopic mass181.947952 Da
  • ChemSpider ID713853

More details:

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

2-Pyridinecarbonitrile, 5-bromo- [ACD/Index Name]
5-Brom-2-pyridincarbonitril [German] [ACD/IUPAC Name]
5-Bromo-2-pyridinecarbonitrile [ACD/IUPAC Name]
5-Bromo-2-pyridinecarbonitrile [French] [ACD/IUPAC Name]
18125-46-7 [RN]

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

AC-907/25004485 [DBID]
MFCD00234144 [DBID]
ZINC00330869 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy [NC-01009]
    • Safety:

      20/21/36/37/39 Novochemy [NC-01009]
      22-36/37/38 Alfa Aesar L19621
      26-36/37 Alfa Aesar L19621
      36/37/38 Novochemy [NC-01009]
      Danger Biosynth Q-101263
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar L19621
      GHS05; GHS06 Biosynth Q-101263
      GHS07; GHS09 Novochemy [NC-01009]
      H301; H315; H318; H335 Biosynth Q-101263
      H302-H315-H319-H335 Alfa Aesar L19621
      H304; H332; H403 Novochemy [NC-01009]
      IRRITANT, TOXIC Matrix Scientific 011142
      P261; P280; P301+P310; P305+P351+P338 Biosynth Q-101263
      P280h-P305+P351+P338 Alfa Aesar L19621
      P301+P310; P337+P313 Novochemy [NC-01009]
      R22,R37/38,R41 SynQuest 53027, P311-A-09
      R52/53 Novochemy [NC-01009]
      S26,S36/37/39 SynQuest 53027, P311-A-09
      Toxic/Harmful SynQuest 53027, P311-A-09
      Warning Alfa Aesar L19621
      Warning Novochemy [NC-01009]
      Xn Abblis Chemicals AB1001604

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

Density: 1.7±0.1 g/cm3
Boiling Point: 260.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 111.2±21.8 °C
Index of Refraction: 1.612
Molar Refractivity: 36.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.49
ACD/KOC (pH 5.5): 117.81
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.49
ACD/KOC (pH 7.4): 117.81
Polar Surface Area: 37 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 63.8±5.0 dyne/cm
Molar Volume: 106.0±5.0 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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0141  (Modified Grain method)
    Subcooled liquid VP: 0.0263 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):  2517
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.349E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -5.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7025
   Biowin2 (Non-Linear Model)     :   0.8504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3622  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3463  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3973
   Biowin6 (MITI Non-Linear Model):   0.2458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1909
 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):  3.51 Pa (0.0263 mm Hg)
  Log Koa (Koawin est  ): 7.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E-007 
       Octanol/air (Koa) model:  3.85E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.09E-005 
       Mackay model           :  6.84E-005 
       Octanol/air (Koa) model:  0.000308 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0411 E-12 cm3/molecule-sec
      Half-Life =   260.076 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.97E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  159
      Log Koc:  2.201 

 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 = 0.256 (BCF = 1.803)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.923E+004  hours   (1218 days)
    Half-Life from Model Lake :  3.19E+005  hours   (1.329E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.326           6.24e+003    1000       
   Water     38              900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.06e+003 hr


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