ChemSpider 2D Image | 4-Chloro-2-{[(4-methyl-2-pyridinyl)amino]methyl}phenol | C13H13ClN2O

4-Chloro-2-{[(4-methyl-2-pyridinyl)amino]methyl}phenol

  • Molecular FormulaC13H13ClN2O
  • Average mass248.708 Da
  • Monoisotopic mass248.071640 Da
  • ChemSpider ID778540

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

4-Chlor-2-{[(4-methyl-2-pyridinyl)amino]methyl}phenol [German] [ACD/IUPAC Name]
4-Chloro-2-{[(4-methyl-2-pyridinyl)amino]methyl}phenol [ACD/IUPAC Name]
4-Chloro-2-{[(4-méthyl-2-pyridinyl)amino]méthyl}phénol [French] [ACD/IUPAC Name]
MFCD03682185 [MDL number]
Phenol, 4-chloro-2-[[(4-methyl-2-pyridinyl)amino]methyl]- [ACD/Index Name]
4-CHLORO-2-(((4-METHYL-2-PYRIDINYL)AMINO)METHYL)BENZENOL
4-Chloro-2-[(4-methyl-pyridin-2-ylamino)-methyl]-phenol
4-chloro-2-[[(4-methylpyridin-2-yl)amino]methyl]phenol
4-chloro-2-{[(4-methyl-2-pyridinyl)amino]methyl}benzenol
4-chloro-2-{[(4-methylpyridin-2-yl)amino]methyl}phenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05346706 [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: 421.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.2±3.0 kJ/mol
    Flash Point: 208.7±27.3 °C
    Index of Refraction: 1.661
    Molar Refractivity: 70.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 21.94
    ACD/KOC (pH 5.5): 151.57
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 249.98
    ACD/KOC (pH 7.4): 1727.00
    Polar Surface Area: 45 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 189.5±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-007  (Modified Grain method)
    Subcooled liquid VP: 8.16E-006 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):  170.4
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.430E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -11.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2289
   Biowin2 (Non-Linear Model)     :   0.0100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0754  (months      )
   Biowin4 (Primary Survey Model) :   3.1676  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1135
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0739
 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):  0.00109 Pa (8.16E-006 mm Hg)
  Log Koa (Koawin est  ): 15.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00276 
       Octanol/air (Koa) model:  253 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0906 
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.9491 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.060 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.134E+004
      Log Koc:  4.055 

 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 = 1.761 (BCF = 57.7)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.456E+010  hours   (1.023E+009 days)
    Half-Life from Model Lake : 2.679E+011  hours   (1.116E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       2.08e-007       6.12         1000       
   Water     9.93            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.403           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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