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Search term: MF = 'C_{12}H_{10}F_{3}NO'
ChemSpider 2D Image | {5-[3-(trifluoromethyl)phenyl]-2-furyl}methylamine | C12H10F3NO

{5-[3-(trifluoromethyl)phenyl]-2-furyl}methylamine

  • Molecular FormulaC12H10F3NO
  • Average mass241.209 Da
  • Monoisotopic mass241.071442 Da
  • ChemSpider ID11853926

More details:

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

{5-[3-(trifluoromethyl)phenyl]-2-furyl}methylamine
1-{5-[3-(Trifluormethyl)phenyl]-2-furyl}methanamin [German] [ACD/IUPAC Name]
1-{5-[3-(Trifluoromethyl)phenyl]-2-furyl}methanamine [ACD/IUPAC Name]
1-{5-[3-(Trifluorométhyl)phényl]-2-furyl}méthanamine [French] [ACD/IUPAC Name]
2-Furanmethanamine, 5-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
(5-(3-(trifluoromethyl)phenyl)furan-2-yl)methanamine
(5-[3-(TRIFLUOROMETHYL)PHENYL]-2-FURYL)METHYLAMINE
[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanamine
{5-[3-(Trifluoromethyl)phenyl]-2-furyl}methylamine hydrochloride
{5-[3-(trifluoromethyl)phenyl]furan-2-yl}methanamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 296.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.7±3.0 kJ/mol
    Flash Point: 133.4±27.3 °C
    Index of Refraction: 1.504
    Molar Refractivity: 56.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): -0.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.23
    ACD/BCF (pH 7.4): 2.19
    ACD/KOC (pH 7.4): 22.88
    Polar Surface Area: 39 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 33.0±3.0 dyne/cm
    Molar Volume: 191.0±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000367  (Modified Grain method)
    Subcooled liquid VP: 0.0014 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):  532.8
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.253 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.186E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -4.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2661
   Biowin2 (Non-Linear Model)     :   0.0069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1776  (months      )
   Biowin4 (Primary Survey Model) :   3.2686  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0736
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4335
 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):  0.187 Pa (0.0014 mm Hg)
  Log Koa (Koawin est  ): 7.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-005 
       Octanol/air (Koa) model:  2.18E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00058 
       Mackay model           :  0.00128 
       Octanol/air (Koa) model:  0.00174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.9174 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.352 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.686E+004
      Log Koc:  4.755 

 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 = 1.738 (BCF = 54.68)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2236  hours   (93.16 days)
    Half-Life from Model Lake : 2.452E+004  hours   (1022 days)

 Removal In Wastewater Treatment:
    Total removal:               7.45  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0795          2.7          1000       
   Water     15.4            1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  0.581           1.3e+004     0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


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