ChemSpider 2D Image | NC3410400 | C5H3Cl2N

NC3410400

  • Molecular FormulaC5H3Cl2N
  • Average mass147.990 Da
  • Monoisotopic mass146.964249 Da
  • ChemSpider ID30920

More details:






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

2,4-Dichloropyridine [ACD/IUPAC Name]
2,4-Dichloropyridine [French] [ACD/IUPAC Name]
2,4-Dichlorpyridin [German] [ACD/IUPAC Name]
247-717-7 [EINECS]
26452-80-2 [RN]
NC3410400
Pyridine, 2,4-dichloro- [ACD/Index Name]
[26452-80-2] [RN]
2 4-dichloropyridine
2, 4-dichloropyridine
More...

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

MFCD00955618 [DBID]
636584_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZERO/006256 [DBID]
ZINC02012914 [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: 193.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.2±3.0 kJ/mol
Flash Point: 88.0±7.4 °C
Index of Refraction: 1.554
Molar Refractivity: 34.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.65
ACD/KOC (pH 5.5): 364.85
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.65
ACD/KOC (pH 7.4): 364.85
Polar Surface Area: 13 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 106.6±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.778  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1262
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5467.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.200E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -2.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1577
   Biowin2 (Non-Linear Model)     :   0.0085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2448  (months      )
   Biowin4 (Primary Survey Model) :   3.2848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2754
   Biowin6 (MITI Non-Linear Model):   0.0924
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3863
 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):  94.3 Pa (0.707 mm Hg)
  Log Koa (Koawin est  ): 4.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E-008 
       Octanol/air (Koa) model:  3.03E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.15E-006 
       Mackay model           :  2.55E-006 
       Octanol/air (Koa) model:  2.42E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1831 E-12 cm3/molecule-sec
      Half-Life =    58.417 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.85E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.58
      Log Koc:  1.937 

 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 = 0.912 (BCF = 8.166)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.000244 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4.16  hours
    Half-Life from Model Lake :      147.4  hours   (6.141 days)

 Removal In Wastewater Treatment:
    Total removal:              12.46  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  percent
    Total to Air:               10.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13              1.4e+003     1000       
   Water     28.2            1.44e+003    1000       
   Soil      58.7            2.88e+003    1000       
   Sediment  0.125           1.3e+004     0          
     Persistence Time: 521 hr




                    

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