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ChemSpider 2D Image | 2-Chloronicotinaldehyde | C6H4ClNO

2-Chloronicotinaldehyde

  • Molecular FormulaC6H4ClNO
  • Average mass141.555 Da
  • Monoisotopic mass140.998138 Da
  • ChemSpider ID644639

More details:






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

2-Chlornicotinaldehyd [German] [ACD/IUPAC Name]
2-Chloro-3-formylpyridine
2-Chloro-3-pyridinecarboxaldehyde
2-Chloro-3-pyridylcarboxaldehyde
2-Chloronicotinaldehyde [ACD/IUPAC Name]
2-Chloronicotinaldéhyde [French] [ACD/IUPAC Name]
2-Chloropyridine-3-carbaldehyde
2-Chlorpyridin-3-carbaldehyd [German]
36404-88-3 [RN]
3-Pyridinecarboxaldehyde, 2-chloro- [ACD/Index Name]
More...

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

632155_ALDRICH [DBID]
MFCD01315308 [DBID]
ZINC00168332 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 242.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 100.3±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: 1.33
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.80
ACD/KOC (pH 5.5): 90.49
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.80
ACD/KOC (pH 7.4): 90.49
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) =  72534 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-007  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:  -4.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.644
      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  ): 5.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-007 
       Octanol/air (Koa) model:  1.08E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.52E-006 
       Mackay model           :  1.67E-005 
       Octanol/air (Koa) model:  8.65E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9637 E-12 cm3/molecule-sec
      Half-Life =     0.631 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.566 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    :  54.02
      Log Koc:  1.733 

 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:  8.22E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      848.7  hours   (35.36 days)
    Half-Life from Model Lake :       9358  hours   (389.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.988           15.1         1000       
   Water     46.5            900          1000       
   Soil      52.4            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 634 hr




                    

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