ChemSpider 2D Image | 1-(1,3-Benzodioxol-5-yl)-N-{4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxybenzyl}methanamine | C22H21ClN2O4

1-(1,3-Benzodioxol-5-yl)-N-{4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxybenzyl}methanamine

  • Molecular FormulaC22H21ClN2O4
  • Average mass412.866 Da
  • Monoisotopic mass412.118988 Da
  • ChemSpider ID3906850

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

1-(1,3-Benzodioxol-5-yl)-N-{4-[(6-chlor-3-pyridinyl)methoxy]-3-methoxybenzyl}methanamin [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-N-{4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxybenzyl}methanamine [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-N-{4-[(6-chloro-3-pyridinyl)méthoxy]-3-méthoxybenzyl}méthanamine [French] [ACD/IUPAC Name]
1,3-Benzodioxole-5-methanamine, N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]- [ACD/Index Name]
(1,3-benzodioxol-5-ylmethyl){4-[(6-chloropyridin-3-yl)methoxy]-3-methoxybenzyl}amine
(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)({4-[(6-chloro(3-pyridyl))methoxy]-3-methoxyphenyl}methyl)amine
1-(1,3-benzodioxol-5-yl)-N-[[4-[(6-chloropyridin-3-yl)methoxy]-3-methoxyphenyl]methyl]methanamine
1-(1,3-benzodioxol-5-yl)-N-{4-[(6-chloropyridin-3-yl)methoxy]-3-methoxybenzyl}methanamine
875005-39-3 [RN]
AC1NG6X1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4016/0171253 [DBID]
AN-465/42896750 [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: 565.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.9±3.0 kJ/mol
    Flash Point: 295.8±28.7 °C
    Index of Refraction: 1.617
    Molar Refractivity: 110.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 0.87
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.32
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 35.25
    ACD/KOC (pH 7.4): 270.23
    Polar Surface Area: 62 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 316.8±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-010  (Modified Grain method)
    Subcooled liquid VP: 1.28E-008 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):  121.3
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.768 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.882E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -10.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0631
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7569  (months      )
   Biowin4 (Primary Survey Model) :   3.2460  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0908
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1123
 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):  1.71E-006 Pa (1.28E-008 mm Hg)
  Log Koa (Koawin est  ): 13.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76 
       Octanol/air (Koa) model:  9.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 407.2131 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.912 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7900
      Log Koc:  3.898 

 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 = 1.401 (BCF = 25.19)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.409E+009  hours   (1.42E+008 days)
    Half-Life from Model Lake : 3.719E+010  hours   (1.549E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.000188        0.516        1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.17            1.3e+004     0          
     Persistence Time: 2.52e+003 hr

    Click to predict properties on the Chemicalize site


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