ChemSpider 2D Image | Benzo[1,3]dioxol-5-ylmethyl-[2-(4-fluoro-benzyloxy)-3-methoxy-benzyl]-amine | C23H22FNO4

Benzo[1,3]dioxol-5-ylmethyl-[2-(4-fluoro-benzyloxy)-3-methoxy-benzyl]-amine

  • Molecular FormulaC23H22FNO4
  • Average mass395.423 Da
  • Monoisotopic mass395.153290 Da
  • ChemSpider ID2413716

More details:

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

1-(1,3-Benzodioxol-5-yl)-N-{2-[(4-fluorbenzyl)oxy]-3-methoxybenzyl}methanamin [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-N-{2-[(4-fluorobenzyl)oxy]-3-methoxybenzyl}methanamine [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-N-{2-[(4-fluorobenzyl)oxy]-3-méthoxybenzyl}méthanamine [French] [ACD/IUPAC Name]
1,3-Benzodioxole-5-methanamine, N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]- [ACD/Index Name]
Benzo[1,3]dioxol-5-ylmethyl-[2-(4-fluoro-benzyloxy)-3-methoxy-benzyl]-amine
(1,3-benzodioxol-5-ylmethyl){2-[(4-fluorobenzyl)oxy]-3-methoxybenzyl}amine
1-(1,3-benzodioxol-5-yl)-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]methanamine
880072-98-0 [RN]
DDFXLWOKZHFUEW-UHFFFAOYSA-N
N-(1,3-benzodioxol-5-ylmethyl)-N-{2-[(4-fluorobenzyl)oxy]-3-methoxybenzyl}amine

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

AN-465/42836376 [DBID]
BAS 12422238 [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: 516.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 266.1±28.7 °C
    Index of Refraction: 1.599
    Molar Refractivity: 107.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.73
    ACD/LogD (pH 5.5): 1.43
    ACD/BCF (pH 5.5): 1.82
    ACD/KOC (pH 5.5): 10.59
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 92.45
    ACD/KOC (pH 7.4): 536.92
    Polar Surface Area: 49 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 315.9±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.31E-010  (Modified Grain method)
    Subcooled liquid VP: 6.07E-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):  35.99
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.65 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 :   6.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -9.565  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5278
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8092  (months      )
   Biowin4 (Primary Survey Model) :   3.4687  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0140
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2219
 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):  8.09E-006 Pa (6.07E-008 mm Hg)
  Log Koa (Koawin est  ): 13.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.371 
       Octanol/air (Koa) model:  2.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 409.8717 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.789 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): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8065
      Log Koc:  3.907 

 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 = 1.974 (BCF = 94.27)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  6.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.748E+008  hours   (7.284E+006 days)
    Half-Life from Model Lake : 1.907E+009  hours   (7.946E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.000643        0.514        1000       
   Water     9.48            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.756           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

    Click to predict properties on the Chemicalize site


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