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Search term: ClC1=NC=C(C=C1)C#N (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | 6-Chloronicotinonitrile | C6H3ClN2


  • Molecular FormulaC6H3ClN2
  • Average mass138.554 Da
  • Monoisotopic mass137.998474 Da
  • ChemSpider ID4325263

More details:

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

3-Pyridinecarbonitrile, 6-chloro- [ACD/Index Name]
6-Chlornicotinonitril [German] [ACD/IUPAC Name]
6-Chloronicotinonitrile [ACD/IUPAC Name]
6-Chloronicotinonitrile [French] [ACD/IUPAC Name]

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

MFCD00084941 [DBID]
ZINC00166496 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      116-120 °C Manchester Organics R18842
      117 °C TCI C2056
      116-119 °C Alfa Aesar
      118 °C Jean-Claude Bradley Open Melting Point Dataset 2372
      117-119 °C Matrix Scientific
      120 °C Biosynth Q-101239
      116-119 °C Alfa Aesar A13291
      117-119 °C Matrix Scientific 012671
      117-119 °C SynQuest 57548,
      116-118 °C BIONET-Key Organics
      119-121 °C Oakwood [017413]
      117-1180 °C LabNetwork LN00008659
      116-118 °C BIONET-Key Organics 7317, 11X-0845
      117-119 °C SynQuest 57548, 3H37-5-Y5
    • Experimental Boiling Point:

      105-107 deg C / 1 mm (336.9504-340.0673 °C / 760 mmHg) Alfa Aesar
      105-107 ° / 1 mm (336.9504-340.0673 °C / 760 mmHg) Matrix Scientific
      105 °C Biosynth Q-101239
      105-107 °C / 1 mm (336.9504-340.0673 °C / 760 mmHg) Alfa Aesar A13291
      105-107 °C / 1 mm (336.9504-340.0673 °C / 760 mmHg) Matrix Scientific 012671
      105-107 °C / 1 mm (336.9504-340.0673 °C / 760 mmHg) Oakwood [017413]
      105-107 °C / 1 mm (336.9504-340.0673 °C / 760 mmHg) LabNetwork LN00008659
      105-107 °C / 1 mmHg (336.9504-340.0673 °C / 760 mmHg) SynQuest 3H37-5-Y5
    • Experimental Flash Point:

      96.8 °C Biosynth Q-101239
      105-107 °C LabNetwork LN00008659
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      off-white powder Novochemy [NC-03094]
    • Safety:

      20/21/22-36/37/38 Alfa Aesar A13291
      20/21/36/37/39 Novochemy [NC-03094]
      26-36/37 Alfa Aesar A13291
      36/37/38 Novochemy [NC-03094]
      6.1 Alfa Aesar A13291
      Danger Alfa Aesar A13291
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar A13291
      GHS07 Biosynth Q-101239
      GHS07; GHS09 Novochemy [NC-03094]
      H302; H312; H315; H319; H335 Biosynth Q-101239
      H311-H302-H332-H315-H319-H335 Alfa Aesar A13291
      H332; H403 Novochemy [NC-03094]
      IRRITANT Matrix Scientific 012671
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-03094]
      P261; P280; P305+P351+P338 Biosynth Q-101239
      P280h-P305+P351+P338-P309-P310 Alfa Aesar A13291
      R22 Novochemy [NC-03094]
      Toxic SynQuest 3H37-5-Y5, 57548
      Toxic/Harmful/Irritant/Store under Argon SynQuest 3H37-5-Y5
      Warning Biosynth Q-101239
      Warning Novochemy [NC-03094]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13291
      Xn Abblis Chemicals AB1001222

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

Density: 1.3±0.1 g/cm3
Boiling Point: 236.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 96.8±21.8 °C
Index of Refraction: 1.566
Molar Refractivity: 33.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.76
ACD/KOC (pH 5.5): 106.31
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.76
ACD/KOC (pH 7.4): 106.31
Polar Surface Area: 37 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 56.7±5.0 dyne/cm
Molar Volume: 104.1±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0452  (Modified Grain method)
    Subcooled liquid VP: 0.0677 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):  6507
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7439.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.266E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -3.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6516
   Biowin2 (Non-Linear Model)     :   0.8841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3898  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3986  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3689
   Biowin6 (MITI Non-Linear Model):   0.1738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7886
 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):  9.03 Pa (0.0677 mm Hg)
  Log Koa (Koawin est  ): 4.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.32E-007 
       Octanol/air (Koa) model:  1.88E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.2E-005 
       Mackay model           :  2.66E-005 
       Octanol/air (Koa) model:  1.51E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0460 E-12 cm3/molecule-sec
      Half-Life =   232.735 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.93E-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 = 0.500 (BCF = 3.162)
       log Kow used: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      217.2  hours   (9.052 days)
    Half-Life from Model Lake :       2469  hours   (102.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.28            5.58e+003    1000       
   Water     46.9            900          1000       
   Soil      47.7            1.8e+003     1000       
   Sediment  0.099           8.1e+003     0          
     Persistence Time: 646 hr


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