ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylmethyl)-2-(2-fluorophenyl)ethanamine | C16H16FNO2

N-(1,3-Benzodioxol-5-ylmethyl)-2-(2-fluorophenyl)ethanamine

  • Molecular FormulaC16H16FNO2
  • Average mass273.302 Da
  • Monoisotopic mass273.116516 Da
  • ChemSpider ID1549572

More details:

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

(2H-1,3-benzodioxol-5-ylmethyl)[2-(2-fluorophenyl)ethyl]amine
[(2H-1,3-benzodioxol-5-yl)methyl][2-(2-fluorophenyl)ethyl]amine
1,3-Benzodioxole-5-methanamine, N-[2-(2-fluorophenyl)ethyl]- [ACD/Index Name]
331970-58-2 [RN]
N-(1,3-Benzodioxol-5-ylmethyl)-2-(2-fluorophenyl)ethanamine [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-2-(2-fluorophényl)éthanamine [French] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-2-(2-fluorphenyl)ethanamin [German] [ACD/IUPAC Name]
(1,3-benzodioxol-5-ylmethyl)[2-(2-fluorophenyl)ethyl]amine
(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)[2-(2-fluorophenyl)ethyl]amine
Benzo[1,3]dioxol-5-ylmethyl-[2-(2-fluoro-phenyl)-e
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01124817 [DBID]
EU-0046865 [DBID]
MFCD01135080 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 389.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 189.4±26.5 °C
    Index of Refraction: 1.582
    Molar Refractivity: 74.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 0.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.52
    ACD/LogD (pH 7.4): 1.66
    ACD/BCF (pH 7.4): 4.64
    ACD/KOC (pH 7.4): 38.35
    Polar Surface Area: 30 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 223.7±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-006  (Modified Grain method)
    Subcooled liquid VP: 5.35E-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):  1625
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1641.3 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 :   3.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.073E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -5.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6788
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1205  (months      )
   Biowin4 (Primary Survey Model) :   3.4221  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0670
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2932
 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):  0.00713 Pa (5.35E-005 mm Hg)
  Log Koa (Koawin est  ): 8.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000421 
       Octanol/air (Koa) model:  4.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.015 
       Mackay model           :  0.0325 
       Octanol/air (Koa) model:  0.00375 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 360.2703 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.376 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): 0.0238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  715
      Log Koc:  2.854 

 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 = 1.139 (BCF = 13.79)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.093E+004  hours   (1289 days)
    Half-Life from Model Lake : 3.375E+005  hours   (1.406E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.0196          0.57         1000       
   Water     21.9            1.44e+003    1000       
   Soil      77.9            2.88e+003    1000       
   Sediment  0.154           1.3e+004     0          
     Persistence Time: 1.33e+003 hr

    Click to predict properties on the Chemicalize site


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