ChemSpider 2D Image | TFM | C7H4F3NO3

TFM

  • Molecular FormulaC7H4F3NO3
  • Average mass207.107 Da
  • Monoisotopic mass207.014328 Da
  • ChemSpider ID6665

More details:



Featured data source



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

201-818-2 [EINECS]
3-06-00-01328 (Beilstein Handbook Reference) [Beilstein]
4-Nitro-3-(trifluormethyl)phenol [German] [ACD/IUPAC Name]
4-Nitro-3-(trifluoromethyl)phenol [ACD/IUPAC Name]
4-Nitro-3-(trifluorométhyl)phénol [French] [ACD/IUPAC Name]
5-Hydroxy-2-nitrobenzotrifluoride
88-30-2 [RN]
GP3520000
Lamprecid
Lamprecid 2770
More...

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

96W52A3IFS [DBID]
HOE 2770 [DBID]
MFCD00014714 [DBID]
AI3-26208 [DBID]
BRN 2053698 [DBID]
Caswell No. 890 [DBID]
CCRIS 4693 [DBID]
EPA Pesticide Chemical Code 036201 [DBID]
N27802_ALDRICH [DBID]
NSC 59758 [DBID]
More...
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      72 °C SynQuest
      80 °C TCI N0279
      74-77 °C Alfa Aesar
      76 °C Jean-Claude Bradley Open Melting Point Dataset 21002, 5458
      72 °C Matrix Scientific
      74-77 °C Alfa Aesar L08228
      72 °C Matrix Scientific 001434
      72 °C SynQuest 20184,
      72 °C Oakwood [006617]
      72 °C SynQuest 20184, 4854-3-22
      76 °C Parchem – fine & specialty chemicals 45320
    • Experimental Boiling Point:

      135-138 deg C / 0.01 mm (547.8357-553.6081 °C / 760 mmHg) Alfa Aesar
      135-138 ° / 0.01 mm (547.8357-553.6081 °C / 760 mmHg) Matrix Scientific
      135-138 °C / 0.01 mm (547.8357-553.6081 °C / 760 mmHg) Alfa Aesar L08228
      135-138 °C / 0.01 mm (547.8357-553.6081 °C / 760 mmHg) Matrix Scientific 001434
      135-138 °C / 0.01 mmHg (547.8357-553.6081 °C / 760 mmHg) SynQuest 20184,
      135-138 °C / 0.01 mm (547.8357-553.6081 °C / 760 mmHg) Oakwood [006617]
      135-138 °C / 0.01 mmHg (547.8357-553.6081 °C / 760 mmHg) SynQuest 20184, 4854-3-22
      135-138 °C Cayman Chemical CM160643
      135-138 °C Chemenu CM160643
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-16158]
    • Safety:

      20/21/22 Novochemy [NC-16158]
      20/21/36/37/39 Novochemy [NC-16158]
      25-36/37/38 Alfa Aesar L08228
      26-36/37-45 Alfa Aesar L08228
      6.1 Alfa Aesar L08228
      Danger Alfa Aesar L08228
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar L08228
      GHS07 Biosynth W-109321
      GHS07; GHS09 Novochemy [NC-16158]
      H301-H315-H319-H335 Alfa Aesar L08228
      H302; H312; H315; H319; H332; H335 Biosynth W-109321
      H332; H403 Novochemy [NC-16158]
      HARMFUL / IRRITANT Alfa Aesar L08228
      IRRITANT Matrix Scientific 001434
      P261; P280; P305+P351+P338 Biosynth W-109321
      P261-P280-P301+P310-P305+P351+P338-P405-P501a Alfa Aesar L08228
      P301+P310; P337+P313 Novochemy [NC-16158]
      R52/53 Novochemy [NC-16158]
      Toxic SynQuest 20184, 4854-3-22
      Toxic/Irritant/Store under Argon SynQuest 4854-3-22
      Warning Biosynth W-109321
      Warning Novochemy [NC-16158]
  • Gas Chromatography

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

Density: 1.6±0.1 g/cm3
Boiling Point: 307.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 139.8±27.9 °C
Index of Refraction: 1.507
Molar Refractivity: 39.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 71.05
ACD/KOC (pH 5.5): 687.55
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 4.06
ACD/KOC (pH 7.4): 39.29
Polar Surface Area: 66 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 133.2±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00146  (Modified Grain method)
    MP  (exp database):  76 deg C
    Subcooled liquid VP: 0.00444 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):  540.1
       log Kow used: 2.87 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5000 mg/L (25 deg C)
        Exper. Ref:  THINGVOLD,DA & LEE,GF (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  756.16 mg/L
    Wat Sol (Exper. database match) =  5000.00
       Exper. Ref:  THINGVOLD,DA & LEE,GF (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.367E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -6.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0607
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1153  (months      )
   Biowin4 (Primary Survey Model) :   3.2058  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0494
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4165
 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):  0.592 Pa (0.00444 mm Hg)
  Log Koa (Koawin est  ): 8.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07E-006 
       Octanol/air (Koa) model:  0.000232 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000183 
       Mackay model           :  0.000405 
       Octanol/air (Koa) model:  0.0182 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7703 E-12 cm3/molecule-sec
      Half-Life =    13.885 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000294 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2251
      Log Koc:  3.352 

 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 = 1.511 (BCF = 32.42)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.389E+004  hours   (1829 days)
    Half-Life from Model Lake : 4.789E+005  hours   (1.995E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.0936          333          1000       
   Water     11.7            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.217           1.3e+004     0          
     Persistence Time: 2.52e+003 hr




                    

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