ChemSpider 2D Image | 6-(4-Chloro-3,5-dimethylphenoxy)-3-pyridinamine | C13H13ClN2O

6-(4-Chloro-3,5-dimethylphenoxy)-3-pyridinamine

  • Molecular FormulaC13H13ClN2O
  • Average mass248.708 Da
  • Monoisotopic mass248.071640 Da
  • ChemSpider ID2076859

More details:

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

218457-66-0 [RN]
3-Pyridinamine, 6-(4-chloro-3,5-dimethylphenoxy)- [ACD/Index Name]
6-(4-Chlor-3,5-dimethylphenoxy)-3-pyridinamin [German] [ACD/IUPAC Name]
6-(4-Chloro-3,5-dimethylphenoxy)-3-pyridinamine [ACD/IUPAC Name]
6-(4-Chloro-3,5-diméthylphénoxy)-3-pyridinamine [French] [ACD/IUPAC Name]
6-(4-chloro-3,5-dimethylphenoxy)pyridin-3-amine
[218457-66-0] [RN]
321-50-6 [RN]
3-PYRIDINAMINE,6-(4-CHLORO-3,5-DIMETHYLPHENOXY)-
MFCD00052645

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

Maybridge1_001104 [DBID]
ZINC00166494 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 411.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.4±3.0 kJ/mol
    Flash Point: 202.5±28.7 °C
    Index of Refraction: 1.612
    Molar Refractivity: 69.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 2.69
    ACD/BCF (pH 5.5): 65.35
    ACD/KOC (pH 5.5): 690.84
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 66.19
    ACD/KOC (pH 7.4): 699.70
    Polar Surface Area: 48 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 200.0±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-006  (Modified Grain method)
    Subcooled liquid VP: 3.81E-005 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):  17.21
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1300.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.305E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -7.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2996
   Biowin2 (Non-Linear Model)     :   0.0641
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8860  (months      )
   Biowin4 (Primary Survey Model) :   3.1365  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1064
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2456
 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):  0.00508 Pa (3.81E-005 mm Hg)
  Log Koa (Koawin est  ): 11.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000591 
       Octanol/air (Koa) model:  0.0641 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0209 
       Mackay model           :  0.0451 
       Octanol/air (Koa) model:  0.837 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0216 E-12 cm3/molecule-sec
      Half-Life =     0.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.933 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.033 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3078
      Log Koc:  3.488 

 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 = 2.136 (BCF = 136.7)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.061E+006  hours   (8.588E+004 days)
    Half-Life from Model Lake : 2.248E+007  hours   (9.368E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.00217         9.86         1000       
   Water     8.95            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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