ChemSpider 2D Image | 1-(1,3-Benzodioxol-5-yl)-N-[2-(trifluoromethyl)benzyl]methanamine | C16H14F3NO2

1-(1,3-Benzodioxol-5-yl)-N-[2-(trifluoromethyl)benzyl]methanamine

  • Molecular FormulaC16H14F3NO2
  • Average mass309.283 Da
  • Monoisotopic mass309.097656 Da
  • ChemSpider ID2998078

More details:

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

1-(1,3-Benzodioxol-5-yl)-N-[2-(trifluormethyl)benzyl]methanamin [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-N-[2-(trifluoromethyl)benzyl]methanamine [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-N-[2-(trifluorométhyl)benzyl]méthanamine [French] [ACD/IUPAC Name]
1,3-Benzodioxole-5-methanamine, N-[[2-(trifluoromethyl)phenyl]methyl]- [ACD/Index Name]
1-(1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
355383-46-9 [RN]
AC1MXPNC
AGN-PC-0KZT0U
AKOS001696087
Benzo[1,3]dioxol-5-ylmethyl-(2-trifluoromethyl-benzyl)-amine
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 363.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.0±3.0 kJ/mol
    Flash Point: 173.7±26.5 °C
    Index of Refraction: 1.547
    Molar Refractivity: 75.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 1.18
    ACD/KOC (pH 5.5): 7.82
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 59.89
    ACD/KOC (pH 7.4): 397.64
    Polar Surface Area: 30 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 236.5±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.83E-006  (Modified Grain method)
    Subcooled liquid VP: 7.24E-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):  380.8
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  137.22 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 :   1.76E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.299E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -5.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4610
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0098  (months      )
   Biowin4 (Primary Survey Model) :   3.1509  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0548
   Biowin6 (MITI Non-Linear Model):   0.0000
 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):  0.00965 Pa (7.24E-005 mm Hg)
  Log Koa (Koawin est  ): 8.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000311 
       Octanol/air (Koa) model:  2.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0111 
       Mackay model           :  0.0243 
       Octanol/air (Koa) model:  0.00207 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.1218 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.363 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): 0.0177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1708
      Log Koc:  3.232 

 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 = 1.520 (BCF = 33.11)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5852  hours   (243.8 days)
    Half-Life from Model Lake : 6.399E+004  hours   (2666 days)

 Removal In Wastewater Treatment:
    Total removal:               4.80  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0219          0.672        1000       
   Water     17.1            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  0.324           1.3e+004     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement