ChemSpider 2D Image | 1-(1,3-Benzodioxol-5-yl)-N-(4-fluorobenzyl)methanamine | C15H14FNO2

1-(1,3-Benzodioxol-5-yl)-N-(4-fluorobenzyl)methanamine

  • Molecular FormulaC15H14FNO2
  • Average mass259.276 Da
  • Monoisotopic mass259.100861 Da
  • ChemSpider ID760934

More details:

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

(2H-1,3-benzodioxol-5-ylmethyl)[(4-fluorophenyl)methyl]amine
[(2H-1,3-benzodioxol-5-yl)methyl][(4-fluorophenyl)methyl]amine
1-(1,3-Benzodioxol-5-yl)-N-(4-fluorbenzyl)methanamin [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-N-(4-fluorobenzyl)methanamine [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-N-(4-fluorobenzyl)méthanamine [French] [ACD/IUPAC Name]
1-(Benzo[d][1,3]dioxol-5-yl)-N-(4-fluorobenzyl)methanamine
1,3-Benzodioxole-5-methanamine, N-[(4-fluorophenyl)methyl]- [ACD/Index Name]
346725-54-0 [RN]
(1,3-benzodioxol-5-ylmethyl)(4-fluorobenzyl)amine
(1,3-benzodioxol-5-ylmethyl)(4-fluorobenzyl)amine hydrobromide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 10139676 [DBID]
EU-0046836 [DBID]
MFCD01135961 [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: 371.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.8±3.0 kJ/mol
    Flash Point: 178.2±26.5 °C
    Index of Refraction: 1.591
    Molar Refractivity: 70.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 0.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.37
    ACD/LogD (pH 7.4): 1.64
    ACD/BCF (pH 7.4): 5.43
    ACD/KOC (pH 7.4): 54.09
    Polar Surface Area: 30 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 207.2±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000101 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):  3307
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5361.9 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 :   2.36E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -6.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7268
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2264  (months      )
   Biowin4 (Primary Survey Model) :   3.5109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0593
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2048
 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):  0.0135 Pa (0.000101 mm Hg)
  Log Koa (Koawin est  ): 8.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000223 
       Octanol/air (Koa) model:  3.36E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00798 
       Mackay model           :  0.0175 
       Octanol/air (Koa) model:  0.00268 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 357.1236 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.564 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): 0.0127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  379.7
      Log Koc:  2.579 

 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 = 0.933 (BCF = 8.565)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.995E+004  hours   (1665 days)
    Half-Life from Model Lake : 4.359E+005  hours   (1.816E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.0216          0.574        1000       
   Water     26.6            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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