ChemSpider 2D Image | 1-(3,5-Dichloro-2-methoxyphenyl)-N-(4-pyridinylmethyl)methanamine | C14H14Cl2N2O

1-(3,5-Dichloro-2-methoxyphenyl)-N-(4-pyridinylmethyl)methanamine

  • Molecular FormulaC14H14Cl2N2O
  • Average mass297.180 Da
  • Monoisotopic mass296.048309 Da
  • ChemSpider ID2268698

More details:

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

1-(3,5-Dichlor-2-methoxyphenyl)-N-(4-pyridinylmethyl)methanamin [German] [ACD/IUPAC Name]
1-(3,5-Dichloro-2-methoxyphenyl)-N-(4-pyridinylmethyl)methanamine [ACD/IUPAC Name]
1-(3,5-Dichloro-2-méthoxyphényl)-N-(4-pyridinylméthyl)méthanamine [French] [ACD/IUPAC Name]
4-Pyridinemethanamine, N-[(3,5-dichloro-2-methoxyphenyl)methyl]- [ACD/Index Name]
(3,5-Dichloro-2-methoxy-benzyl)-pyridin-4-ylmethyl-amine
1-(3,5-dichloro-2-methoxyphenyl)-N-(pyridin-4-ylmethyl)methanamine
880809-46-1 [RN]
AC1MH63B
AGN-PC-0KNMZD
AKOS000725807
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-153/42888936 [DBID]
BAS 12423835 [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: 410.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 202.2±27.3 °C
    Index of Refraction: 1.589
    Molar Refractivity: 78.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 20.25
    ACD/KOC (pH 5.5): 154.05
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 189.72
    ACD/KOC (pH 7.4): 1443.46
    Polar Surface Area: 34 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 232.9±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-006  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  6211
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  786.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.444E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -9.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3724
   Biowin2 (Non-Linear Model)     :   0.0287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8814  (months      )
   Biowin4 (Primary Survey Model) :   3.1899  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0263
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3611
 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):  0.00301 Pa (2.26E-005 mm Hg)
  Log Koa (Koawin est  ): 12.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000996 
       Octanol/air (Koa) model:  1.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0347 
       Mackay model           :  0.0738 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.1954 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0542 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.219E+004
      Log Koc:  4.625 

 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 = 1.663 (BCF = 45.98)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.189E+008  hours   (9.123E+006 days)
    Half-Life from Model Lake : 2.388E+009  hours   (9.952E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       2.42e-005       3.05         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.308           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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