ChemSpider 2D Image | 3-Chloroisonicotinic acid | C6H4ClNO2

3-Chloroisonicotinic acid

  • Molecular FormulaC6H4ClNO2
  • Average mass157.555 Da
  • Monoisotopic mass156.993057 Da
  • ChemSpider ID2017501

More details:






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

3-Chlorisonicotinsäure [German] [ACD/IUPAC Name]
3-Chloro-4-pyridinecarboxylic acid
3-Chloroisonicotinic acid [ACD/IUPAC Name]
4-Pyridinecarboxylic acid, 3-chloro- [ACD/Index Name]
88912-27-0 [RN]
Acide 3-chloroisonicotinique [French] [ACD/IUPAC Name]
T6NJ CG DVQ [WLN]
[88912-27-0] [RN]
3-Chloroisonicotinic Acid (en)
3-chloroisonicotinic acid(rs20008003)
More...

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

MFCD03094685 [DBID]
633410_ALDRICH [DBID]
CCRIS 4693 [DBID]
E4 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      227-231 °C (Decomposes) SynQuest
      227-231 °C (Decomposes, Literature) Indofine [08-729]
      228-232 °C Manchester Organics E17767
      202-204 °C MolMall
      227-231 °C (Decomposes) Matrix Scientific
      227-231 °C Alfa Aesar H63669
      227-231 °C (Decomposes) Matrix Scientific 009770
      227-231 °C (Decomposes) SynQuest 61161,
      220 °C Oakwood
      202-204 °C (Decomposes, Literature) MolMall 100086
      227-231 °C (Decomposes) SynQuest 61161, 4H56-5-V2
      227-231 °C Cayman Chemical (old) CM103347
      227-231 °C Chemenu CM103347
      227-231 °C (Decomposes) Sigma-Aldrich ALDRICH-633410
      220 °C Oakwood 043643
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy [NC-04007]
    • Safety:

      20/21/36/37/39 Novochemy [NC-04007]
      26-37-60 Alfa Aesar H63669
      36/37/38 Alfa Aesar H63669
      36/37/38 Novochemy [NC-04007]
      GHS07; GHS09 Novochemy [NC-04007]
      H332; H403 Novochemy [NC-04007]
      Harmful/Irritant/Store under Argon SynQuest 4H56-5-V2, 61161
      IRRITANT Matrix Scientific 009770
      P332+P313; P305+P351+P338 Novochemy [NC-04007]
      R52/53 Novochemy [NC-04007]
      Warning Novochemy [NC-04007]
      Xn Abblis Chemicals AB1005158

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

Density: 1.5±0.1 g/cm3
Boiling Point: 387.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 187.8±22.3 °C
Index of Refraction: 1.590
Molar Refractivity: 36.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): -1.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 107.1±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0012  (Modified Grain method)
    Subcooled liquid VP: 0.00455 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):  1.006e+004
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11410 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-010  atm-m3/mole
   Group Method:   4.35E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.473E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -8.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5124
   Biowin2 (Non-Linear Model)     :   0.3870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5181  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6177
   Biowin6 (MITI Non-Linear Model):   0.5258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0542
 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):  0.607 Pa (0.00455 mm Hg)
  Log Koa (Koawin est  ): 9.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.95E-006 
       Octanol/air (Koa) model:  0.000558 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000179 
       Mackay model           :  0.000395 
       Octanol/air (Koa) model:  0.0428 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6164 E-12 cm3/molecule-sec
      Half-Life =    17.353 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000287 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.96
      Log Koc:  1.379 

 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: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.689E+007  hours   (7.039E+005 days)
    Half-Life from Model Lake : 1.843E+008  hours   (7.679E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000563        416          1000       
   Water     40.8            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement