ChemSpider 2D Image | 2-(2,3-Dimethylphenoxy)-3-pyridinamine | C13H14N2O

2-(2,3-Dimethylphenoxy)-3-pyridinamine

  • Molecular FormulaC13H14N2O
  • Average mass214.263 Da
  • Monoisotopic mass214.110611 Da
  • ChemSpider ID2055425

More details:

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

175136-23-9 [RN]
2-(2,3-Dimethylphenoxy)-3-pyridinamin [German] [ACD/IUPAC Name]
2-(2,3-Dimethylphenoxy)-3-pyridinamine [ACD/IUPAC Name]
2-(2,3-Diméthylphénoxy)-3-pyridinamine [French] [ACD/IUPAC Name]
2-(2,3-DIMETHYLPHENOXY)PYRIDIN-3-AMINE
3-Pyridinamine, 2-(2,3-dimethylphenoxy)- [ACD/Index Name]
2-(2,3-dimethylphenoxy)-3-pyridylamine
2-(2,3-dimethylphenoxy)pyridin-3-amine(WXC07988)
3-Amino-2-(2,3-dimethylphenoxy)pyridine
3-Amino-2-(2,3-dimethylphenoxy)pyridine|2-(2,3-Dimethylphenoxy)pyridin-3-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_002171 [DBID]
MFCD00173657 [DBID]
ZINC00132733 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 354.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.0±3.0 kJ/mol
    Flash Point: 168.2±27.9 °C
    Index of Refraction: 1.604
    Molar Refractivity: 64.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 29.07
    ACD/KOC (pH 5.5): 386.80
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 29.45
    ACD/KOC (pH 7.4): 391.93
    Polar Surface Area: 48 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 188.1±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000107 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):  489
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5510.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.823E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -7.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4985
   Biowin2 (Non-Linear Model)     :   0.4560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1687  (months      )
   Biowin4 (Primary Survey Model) :   3.3515  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2110
   Biowin6 (MITI Non-Linear Model):   0.0637
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0612
 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):  0.0143 Pa (0.000107 mm Hg)
  Log Koa (Koawin est  ): 9.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00021 
       Octanol/air (Koa) model:  0.00157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00754 
       Mackay model           :  0.0165 
       Octanol/air (Koa) model:  0.112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.4451 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1940
      Log Koc:  3.288 

 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 = 0.993 (BCF = 9.842)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.417E+006  hours   (5.902E+004 days)
    Half-Life from Model Lake : 1.545E+007  hours   (6.439E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.00392         7.04         1000       
   Water     19.3            1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  0.0995          1.3e+004     0          
     Persistence Time: 2.07e+003 hr

    Click to predict properties on the Chemicalize site


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