ChemSpider 2D Image | 2-({1-[3-(Trifluoromethyl)phenyl]-2-propanyl}amino)ethanol | C12H16F3NO

2-({1-[3-(Trifluoromethyl)phenyl]-2-propanyl}amino)ethanol

  • Molecular FormulaC12H16F3NO
  • Average mass247.257 Da
  • Monoisotopic mass247.118393 Da
  • ChemSpider ID32884

More details:

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

2-({1-[3-(Trifluormethyl)phenyl]-2-propanyl}amino)ethanol [German] [ACD/IUPAC Name]
2-({1-[3-(Trifluoromethyl)phenyl]-2-propanyl}amino)ethanol [ACD/IUPAC Name]
2-({1-[3-(Trifluorométhyl)phényl]-2-propanyl}amino)éthanol [French] [ACD/IUPAC Name]
2-({1-[3-(Trifluoromethyl)phenyl]propan-2-yl}amino)ethanol
2-[[1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethanol
250-502-0 [EINECS]
31173-14-5 [RN]
Ethanol, 2-[[1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl]amino]- [ACD/Index Name]
[31173-14-5] [RN]
1-(3-trifluoromethylphenyl)-2-(N-(2-hydroxyethyl)amino)propane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 4140168 [DBID]
S 422 [DBID]
S-422 [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: 317.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 145.6±26.5 °C
Index of Refraction: 1.476
Molar Refractivity: 59.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.69
Polar Surface Area: 32 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 212.0±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000127 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):  3230
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2242.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.99E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.029E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -7.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4766
   Biowin2 (Non-Linear Model)     :   0.0333
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2494  (months      )
   Biowin4 (Primary Survey Model) :   3.3208  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2488
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4492
 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):  0.0169 Pa (0.000127 mm Hg)
  Log Koa (Koawin est  ): 9.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000177 
       Octanol/air (Koa) model:  0.000975 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00636 
       Mackay model           :  0.014 
       Octanol/air (Koa) model:  0.0724 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.0859 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.284 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1182
      Log Koc:  3.073 

 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 = 0.352 (BCF = 2.25)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.99E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.216E+005  hours   (3.84E+004 days)
    Half-Life from Model Lake : 1.005E+007  hours   (4.189E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.00636         6.57         1000       
   Water     19.2            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  0.1             1.3e+004     0          
     Persistence Time: 2.06e+003 hr

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