ChemSpider 2D Image | 6-Methoxypyridin-2,3-diamin | C6H9N3O

6-Methoxypyridin-2,3-diamin

  • Molecular FormulaC6H9N3O
  • Average mass139.155 Da
  • Monoisotopic mass139.074554 Da
  • ChemSpider ID2289970

More details:

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

2,3-Diamino-6-methoxypyridine
2,3-Pyridinediamine, 6-methoxy- [ACD/Index Name]
28020-38-4 [RN]
6-Methoxy-2,3-pyridindiamin [German] [ACD/IUPAC Name]
6-Methoxy-2,3-pyridinediamine [ACD/IUPAC Name]
6-Méthoxy-2,3-pyridinediamine [French] [ACD/IUPAC Name]
6-Methoxypyridin-2,3-diamin
6-methoxypyridine-2,3-diamine
T6NJ BZ CZ FO1 [WLN]
(2-amino-6-methoxy-3-pyridyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

VGV76K138F [DBID]
CCRIS 4693 [DBID]
UNII:VGV76K138F [DBID]
UNII-VGV76K138F [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: 321.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.3±3.0 kJ/mol
    Flash Point: 148.3±26.5 °C
    Index of Refraction: 1.628
    Molar Refractivity: 39.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.74
    ACD/LogD (pH 5.5): 0.38
    ACD/BCF (pH 5.5): 1.14
    ACD/KOC (pH 5.5): 37.89
    ACD/LogD (pH 7.4): 0.39
    ACD/BCF (pH 7.4): 1.17
    ACD/KOC (pH 7.4): 38.90
    Polar Surface Area: 74 Å2
    Polarizability: 15.7±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 111.2±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) =  0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000593  (Modified Grain method)
    Subcooled liquid VP: 0.00266 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):  6.305e+004
       log Kow used: 0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-ortho)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.722E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.15  (KowWin est)
  Log Kaw used:  -10.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1911
   Biowin2 (Non-Linear Model)     :   0.1024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3495  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4886  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1613
   Biowin6 (MITI Non-Linear Model):   0.0562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8291
 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):  0.355 Pa (0.00266 mm Hg)
  Log Koa (Koawin est  ): 10.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E-006 
       Octanol/air (Koa) model:  0.0179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000305 
       Mackay model           :  0.000676 
       Octanol/air (Koa) model:  0.588 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000491 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.7
      Log Koc:  1.722 

 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: 0.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.454E+009  hours   (6.059E+007 days)
    Half-Life from Model Lake : 1.586E+010  hours   (6.609E+008 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       6.58e-006       1.28         1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 985 hr

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