ChemSpider 2D Image | 4-chloropicolinaldehyde | C6H4ClNO

4-chloropicolinaldehyde

  • Molecular FormulaC6H4ClNO
  • Average mass141.555 Da
  • Monoisotopic mass140.998138 Da
  • ChemSpider ID2043855

More details:

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

2-Pyridinecarboxaldehyde, 4-chloro- [ACD/Index Name]
4-Chlor-2-pyridincarbaldehyd [German] [ACD/IUPAC Name]
4-Chloro-2-pyridinecarbaldehyde [ACD/IUPAC Name]
4-Chloro-2-pyridinecarbaldéhyde [French] [ACD/IUPAC Name]
4-chloropicolinaldehyde
4-chloropyridine-2-carbaldehyde
4-Chloropyridine-2-carboxaldehyde
63071-13-6 [RN]
MFCD07437896 [MDL number]
2-Pyridinecarboxaldehyde,4-chloro-
More...

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

CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 206.2±20.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.2±3.0 kJ/mol
    Flash Point: 78.5±21.8 °C
    Index of Refraction: 1.593
    Molar Refractivity: 36.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.90
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 3.04
    ACD/KOC (pH 5.5): 77.07
    ACD/LogD (pH 7.4): 0.94
    ACD/BCF (pH 7.4): 3.04
    ACD/KOC (pH 7.4): 77.09
    Polar Surface Area: 30 Å2
    Polarizability: 14.3±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 106.3±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0917  (Modified Grain method)
    Subcooled liquid VP: 0.108 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):  8326
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5387e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.051E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -6.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6278
   Biowin2 (Non-Linear Model)     :   0.9893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4879  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6561  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6997
   Biowin6 (MITI Non-Linear Model):   0.7035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9112
 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):  14.4 Pa (0.108 mm Hg)
  Log Koa (Koawin est  ): 7.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-007 
       Octanol/air (Koa) model:  6.84E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.52E-006 
       Mackay model           :  1.67E-005 
       Octanol/air (Koa) model:  0.000547 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0100 E-12 cm3/molecule-sec
      Half-Life =     0.629 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.21E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.91
      Log Koc:  1.724 

 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 = 0.198 (BCF = 1.578)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.359E+004  hours   (2233 days)
    Half-Life from Model Lake : 5.847E+005  hours   (2.436E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.142           15.1         1000       
   Water     39.7            900          1000       
   Soil      60.1            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 987 hr

    Click to predict properties on the Chemicalize site


    Advertisement