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ChemSpider 2D Image | 9798-80-2 | C5H5ClN2

9798-80-2

  • Molecular FormulaC5H5ClN2
  • Average mass128.560 Da
  • Monoisotopic mass128.014130 Da
  • ChemSpider ID505755

More details:

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

19798-80-2 [RN]
2-Amino-4-chloropyridine
2-Pyridinamine, 4-chloro- [ACD/Index Name]
4-Chlor-2-pyridinamin [German] [ACD/IUPAC Name]
4-Chloro-2-pyridinamine [ACD/IUPAC Name]
4-Chloro-2-pyridinamine [French] [ACD/IUPAC Name]
4-chloropyridin-2-amine
4-chlorpyridin-2-amin
9798-80-2
MFCD04113820 [MDL number]
More...

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

676020_ALDRICH [DBID]
AF-399/42648911 [DBID]
BR-23590 [DBID]
CCRIS 4693 [DBID]
CHEMBL293728 [DBID]
OT-0380 [DBID]
TL8001624 [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: 240.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 99.4±21.8 °C
Index of Refraction: 1.607
Molar Refractivity: 33.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 2.81
ACD/KOC (pH 5.5): 55.32
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.23
ACD/KOC (pH 7.4): 142.60
Polar Surface Area: 39 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 96.9±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):  224.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.064  (Modified Grain method)
    Subcooled liquid VP: 0.0952 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):  9258
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6261e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.169E-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:  -7.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1156
   Biowin2 (Non-Linear Model)     :   0.0124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3593  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3698  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1693
   Biowin6 (MITI Non-Linear Model):   0.0612
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5108
 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):  12.7 Pa (0.0952 mm Hg)
  Log Koa (Koawin est  ): 8.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E-007 
       Octanol/air (Koa) model:  4.8E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.54E-006 
       Mackay model           :  1.89E-005 
       Octanol/air (Koa) model:  0.00382 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3694 E-12 cm3/molecule-sec
      Half-Life =     0.744 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.932 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.37E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.53
      Log Koc:  1.861 

 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 = 0.204 (BCF = 1.6)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.588E+005  hours   (1.495E+004 days)
    Half-Life from Model Lake : 3.915E+006  hours   (1.631E+005 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       0.0228          17.9         1000       
   Water     38.6            900          1000       
   Soil      61.2            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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