ChemSpider 2D Image | 2-CHLORO-N4-METHYLPYRIDINE-3,4-DIAMINE | C6H8ClN3

2-CHLORO-N4-METHYLPYRIDINE-3,4-DIAMINE

  • Molecular FormulaC6H8ClN3
  • Average mass157.601 Da
  • Monoisotopic mass157.040680 Da
  • ChemSpider ID799235

More details:

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

2-Chlor-N4-methyl-3,4-pyridindiamin [German] [ACD/IUPAC Name]
2-Chloro-N4-methyl-3,4-pyridinediamine [ACD/IUPAC Name]
2-Chloro-N4-méthyl-3,4-pyridinediamine [French] [ACD/IUPAC Name]
2-chloro-N4-methylpyridine-3,4-diamine
2-chloro-N4-methyl-pyridine-3,4-diamine
2-CHLORO-N4-METHYLPYRIDINE-3,4-DIAMINE
3,4-Pyridinediamine, 2-chloro-N4-methyl- [ACD/Index Name]
50432-67-2 [RN]
(3-amino-2-chloro(4-pyridyl))methylamine
[50432-67-2] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 335.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.9±3.0 kJ/mol
    Flash Point: 157.0±27.9 °C
    Index of Refraction: 1.663
    Molar Refractivity: 43.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.25
    ACD/LogD (pH 5.5): 0.84
    ACD/BCF (pH 5.5): 1.79
    ACD/KOC (pH 5.5): 34.88
    ACD/LogD (pH 7.4): 1.45
    ACD/BCF (pH 7.4): 7.42
    ACD/KOC (pH 7.4): 144.37
    Polar Surface Area: 51 Å2
    Polarizability: 17.1±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 116.3±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) =  0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00226  (Modified Grain method)
    Subcooled liquid VP: 0.00729 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):  5.1e+004
       log Kow used: 0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0303e+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 :   9.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.189E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.16  (KowWin est)
  Log Kaw used:  -8.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1320
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1602  (months      )
   Biowin4 (Primary Survey Model) :   3.2195  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0826
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2488
 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):  0.972 Pa (0.00729 mm Hg)
  Log Koa (Koawin est  ): 8.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E-006 
       Octanol/air (Koa) model:  9.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000111 
       Mackay model           :  0.000247 
       Octanol/air (Koa) model:  0.00762 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0358 E-12 cm3/molecule-sec
      Half-Life =     0.969 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  177.7
      Log Koc:  2.250 

 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: 0.16 (estimated)

 Volatilization from Water:
    Henry LC:  9.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.131E+006  hours   (3.388E+005 days)
    Half-Life from Model Lake :  8.87E+007  hours   (3.696E+006 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       0.00104         23.3         1000       
   Water     48.5            1.44e+003    1000       
   Soil      51.4            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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