ChemSpider 2D Image | 2-Amino-5-(trifluoromethyl)phenol | C7H6F3NO

2-Amino-5-(trifluoromethyl)phenol

  • Molecular FormulaC7H6F3NO
  • Average mass177.124 Da
  • Monoisotopic mass177.040146 Da
  • ChemSpider ID13580091

More details:






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

2-Amino-5-(trifluormethyl)phenol [German] [ACD/IUPAC Name]
2-Amino-5-(trifluoromethyl)phenol [ACD/IUPAC Name]
2-Amino-5-(trifluorométhyl)phénol [French] [ACD/IUPAC Name]
Phenol, 2-amino-5-(trifluoromethyl)- [ACD/Index Name]
ZR BQ DXFFF [WLN]
[454-82-0]
2-amino-5-trifluoromethylphenol
2-amino-5-trifluoromethyl-phenol
2-Hydroxy-4-(trifluoromethyl)aniline, 2-Amino-5-(trifluoromethyl)phenol
2-Hydroxy-4-(trifluoromethyl)aniline; 2-Amino-5-(trifluoromethyl)phenol
More...

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

499862 Sigma-Aldrich [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-37039]
    • Safety:

      20/21/22 Novochemy [NC-37039]
      20/21/36/37/39 Novochemy [NC-37039]
      GHS07; GHS09 Novochemy [NC-37039]
      H304; H332 Novochemy [NC-37039]
      Harmful/Irritant/Keep Cold SynQuest 12539
      Harmful/Irritant/Keep Cold/Store under inert gas SynQuest 12539, 4856-3-Y0
      Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold SynQuest 4856-3-Y0
      IRRITANT Matrix Scientific 081124
      P332+P313; P305+P351+P338 Novochemy [NC-37039]
      R22 Novochemy [NC-37039]
      R22,R36/37/38 SynQuest 4856-3-Y0
      R36/37/38 SynQuest 12539
      S13,S20,S22,S24/25,S26,S36/37/39,S45 SynQuest 4856-3-Y0
      S36/37/39 SynQuest 12539
      Warning Novochemy [NC-37039]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 233.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.0±3.0 kJ/mol
Flash Point: 95.2±27.3 °C
Index of Refraction: 1.516
Molar Refractivity: 37.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.86
ACD/KOC (pH 5.5): 305.88
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.08
ACD/KOC (pH 7.4): 294.50
Polar Surface Area: 46 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 123.7±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00672  (Modified Grain method)
    Subcooled liquid VP: 0.0131 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):  2652
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1262.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.906E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -7.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0249
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2162  (months      )
   Biowin4 (Primary Survey Model) :   3.2491  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1685
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3527
 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):  1.75 Pa (0.0131 mm Hg)
  Log Koa (Koawin est  ): 8.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-006 
       Octanol/air (Koa) model:  0.000127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.2E-005 
       Mackay model           :  0.000137 
       Octanol/air (Koa) model:  0.01 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.0357 E-12 cm3/molecule-sec
      Half-Life =     0.711 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.97E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  528.4
      Log Koc:  2.723 

 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 = 0.500 (BCF = 3.164)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.53E+005  hours   (1.888E+004 days)
    Half-Life from Model Lake : 4.942E+006  hours   (2.059E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.0151          17.1         1000       
   Water     33.4            1.44e+003    1000       
   Soil      66.5            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.51e+003 hr




                    

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