ChemSpider 2D Image | 1-Phenyl-2-{[2-(trifluoromethyl)benzyl]amino}ethanol | C16H16F3NO

1-Phenyl-2-{[2-(trifluoromethyl)benzyl]amino}ethanol

  • Molecular FormulaC16H16F3NO
  • Average mass295.299 Da
  • Monoisotopic mass295.118408 Da
  • ChemSpider ID2247153

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

1-Phenyl-2-{[2-(trifluormethyl)benzyl]amino}ethanol [German] [ACD/IUPAC Name]
1-Phenyl-2-{[2-(trifluoromethyl)benzyl]amino}ethanol [ACD/IUPAC Name]
1-Phényl-2-{[2-(trifluorométhyl)benzyl]amino}éthanol [French] [ACD/IUPAC Name]
Benzenemethanol, α-[[[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]- [ACD/Index Name]
(1S)-1-phenyl-2-[[2-(trifluoromethyl)phenyl]methylamino]ethanol
1-PHENYL-2-({[2-(TRIFLUOROMETHYL)PHENYL]METHYL}AMINO)ETHAN-1-OL
1-PHENYL-2-({[2-(TRIFLUOROMETHYL)PHENYL]METHYL}AMINO)ETHANOL
1-Phenyl-2-(2-trifluoromethyl-benzylamino)-ethanol
1-phenyl-2-[[2-(trifluoromethyl)phenyl]methylamino]ethanol
774552-83-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42887875 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 372.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 179.2±27.9 °C
Index of Refraction: 1.538
Molar Refractivity: 75.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 1.20
ACD/KOC (pH 5.5): 8.76
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 60.85
ACD/KOC (pH 7.4): 442.39
Polar Surface Area: 32 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 240.0±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-007  (Modified Grain method)
    Subcooled liquid VP: 2.17E-006 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):  413.9
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.291E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -8.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5272
   Biowin2 (Non-Linear Model)     :   0.0559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2400  (months      )
   Biowin4 (Primary Survey Model) :   3.3249  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1381
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5572
 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):  0.000289 Pa (2.17E-006 mm Hg)
  Log Koa (Koawin est  ): 11.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.272 
       Mackay model           :  0.453 
       Octanol/air (Koa) model:  0.902 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4617 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.836 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.363 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.457E+004
      Log Koc:  4.163 

 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 = 0.911 (BCF = 8.145)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.202E+007  hours   (9.173E+005 days)
    Half-Life from Model Lake : 2.402E+008  hours   (1.001E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.000333        7.67         1000       
   Water     11              1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.24            1.3e+004     0          
     Persistence Time: 2.65e+003 hr




                    

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