2-chlorpyridin-4-amin C5H5ClN2 structure

C5H5ClN2 structure
Molecular Formula C5H5ClN2
Average mass 128.560 Da
Density 1.3±0.1 g/cm3
Boiling Point 299.9±20.0 °C at 760 mmHg
Flash Point 135.2±21.8 °C
Molar Refractivity 33.5±0.3 cm3
Polarizability 13.3±0.5 10-24cm3
Surface Tension 54.4±3.0 dyne/cm
Molar Volume 96.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy
      [NC-04429]
    • Safety:

      20/21/22-36/37/38 Alfa Aesar B22098
      20/21/36/37/39 Novochemy
      [NC-04429]
      26-36/37 Alfa Aesar B22098
      36/37/38 Novochemy
      [NC-04429]
      GHS07 Biosynth W-108157
      GHS07; GHS09 Novochemy
      [NC-04429]
      H302-H312-H332-H315-H319-H335 Alfa Aesar B22098
      H315; H319; H335 Biosynth W-108157
      H332; H403 Novochemy
      [NC-04429]
      IRRITANT Matrix Scientific 011180
      Irritant SynQuest 3H30-5-Y0, 59993
      P261; P305+P351+P338 Biosynth W-108157
      P280h-P305+P351+P338 Alfa Aesar B22098
      P332+P313; P305+P351+P338 Novochemy
      [NC-04429]
      R36/37/38 SynQuest 3H30-5-Y0, 59993
      R52/53 Novochemy
      [NC-04429]
      Warning Alfa Aesar B22098
      Warning Biosynth W-108157
      Warning Novochemy
      [NC-04429]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B22098
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B22098
      Xi Abblis Chemicals AB1004975
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 299.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 135.2±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: 1.21
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.46
ACD/KOC (pH 5.5): 80.84
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 4.04
ACD/KOC (pH 7.4): 94.46
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) = 0.53

 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): 3.272e+004
 log Kow used: 0.53 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.7503e+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 : 1.17E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.309E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.53 (KowWin est)
 Log Kaw used: -5.320 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.850
 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 ): 5.850
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.36E-007 
 Octanol/air (Koa) model: 1.74E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.54E-006 
 Mackay model : 1.89E-005 
 Octanol/air (Koa) model: 1.39E-005 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.53 (estimated)

 Volatilization from Water:
 Henry LC: 1.17E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5675 hours (236.5 days)
 Half-Life from Model Lake : 6.2E+004 hours (2584 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.738 17.9 1000 
 Water 49 900 1000 
 Soil 50.1 1.8e+003 1000 
 Sediment 0.0973 8.1e+003 0 
 Persistence Time: 704 hr




 

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