ChemSpider 2D Image | 5-chloro-2-pyridol | C5H4ClNO

5-chloro-2-pyridol

  • Molecular FormulaC5H4ClNO
  • Average mass129.544 Da
  • Monoisotopic mass128.998138 Da
  • ChemSpider ID70281

More details:

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

2(1H)-Pyridinone, 5-chloro- [ACD/Index Name]
224-146-1 [EINECS]
2-Hydroxy-5-chloropyridine
4214-79-3 [RN]
5-Chlor-2(1H)-pyridinon [German] [ACD/IUPAC Name]
5-Chloro-2(1H)-pyridinone [ACD/IUPAC Name]
5-Chloro-2(1H)-pyridinone [French] [ACD/IUPAC Name]
5-CHLORO-2-HYDROXYPYRIDINE
5-chloro-2-pyridol
5-chloro-2-pyridone
More...

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

R7A6F5D3KY [DBID]
135933_ALDRICH [DBID]
AC-907/25014042 [DBID]
AIDS020391 [DBID]
AIDS-020391 [DBID]
CCRIS 4693 [DBID]
EU-0066770 [DBID]
UNII:R7A6F5D3KY [DBID]
ZINC00331614 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 311.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 141.9±22.3 °C
Index of Refraction: 1.584
Molar Refractivity: 31.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 3.75
ACD/KOC (pH 5.5): 75.53
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 3.69
ACD/KOC (pH 7.4): 74.32
Polar Surface Area: 33 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 93.0±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) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00142  (Modified Grain method)
    Subcooled liquid VP: 0.00472 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):  5.806e+004
       log Kow used: 0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6204e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.169E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (KowWin est)
  Log Kaw used:  -6.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7846
   Biowin2 (Non-Linear Model)     :   0.8816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6855  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7657  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4730
   Biowin6 (MITI Non-Linear Model):   0.2928
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0330
 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):  0.629 Pa (0.00472 mm Hg)
  Log Koa (Koawin est  ): 6.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.77E-006 
       Octanol/air (Koa) model:  1.28E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000172 
       Mackay model           :  0.000381 
       Octanol/air (Koa) model:  0.000102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8790 E-12 cm3/molecule-sec
      Half-Life =     0.771 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.248 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.115830 E-17 cm3/molecule-sec
      Half-Life =     9.894 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000277 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.36
      Log Koc:  1.702 

 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: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.157E+004  hours   (3399 days)
    Half-Life from Model Lake : 8.899E+005  hours   (3.708E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.105           17.2         1000       
   Water     46              900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0898          8.1e+003     0          
     Persistence Time: 931 hr

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