ChemSpider 2D Image | 2-(2-{[2-(Trifluoromethyl)benzyl]amino}ethoxy)ethanol | C12H16F3NO2

2-(2-{[2-(Trifluoromethyl)benzyl]amino}ethoxy)ethanol

  • Molecular FormulaC12H16F3NO2
  • Average mass263.256 Da
  • Monoisotopic mass263.113312 Da
  • ChemSpider ID11869317

More details:






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

2-(2-{[2-(Trifluormethyl)benzyl]amino}ethoxy)ethanol [German] [ACD/IUPAC Name]
2-(2-{[2-(Trifluoromethyl)benzyl]amino}ethoxy)ethanol [ACD/IUPAC Name]
2-(2-{[2-(Trifluorométhyl)benzyl]amino}éthoxy)éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[2-[[[2-(trifluoromethyl)phenyl]methyl]amino]ethoxy]- [ACD/Index Name]
2-[2-({[2-(trifluoromethyl)phenyl]methyl}amino)ethoxy]ethan-1-ol
2-[2-({[2-(TRIFLUOROMETHYL)PHENYL]METHYL}AMINO)ETHOXY]ETHANOL
2-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethoxy]ethanol
940201-49-0 [RN]
MFCD08757312

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 319.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 147.3±26.5 °C
Index of Refraction: 1.477
Molar Refractivity: 61.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): -0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.18
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 4.07
ACD/KOC (pH 7.4): 60.39
Polar Surface Area: 41 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 218.0±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-006  (Modified Grain method)
    Subcooled liquid VP: 2.91E-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):  1.739e+004
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26816 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.80E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.253E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -9.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0670
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2802  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3565  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3518
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6038
 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):  0.00388 Pa (2.91E-005 mm Hg)
  Log Koa (Koawin est  ): 10.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000773 
       Octanol/air (Koa) model:  0.0121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0272 
       Mackay model           :  0.0583 
       Octanol/air (Koa) model:  0.493 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.2382 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.204 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0427 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  137.9
      Log Koc:  2.140 

 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 = -0.387 (BCF = 0.4098)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.8E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.08E+008  hours   (4.498E+006 days)
    Half-Life from Model Lake : 1.178E+009  hours   (4.907E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000111        4.41         1000       
   Water     37.3            900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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