ChemSpider 2D Image | 4-Nitrobenzotrifluoride | C7H4F3NO2

4-Nitrobenzotrifluoride

  • Molecular FormulaC7H4F3NO2
  • Average mass191.107 Da
  • Monoisotopic mass191.019409 Da
  • ChemSpider ID9438

More details:






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

1-Nitro-4-(trifluormethyl)benzol [German] [ACD/IUPAC Name]
1-Nitro-4-(trifluoromethyl)benzene [ACD/IUPAC Name]
1-Nitro-4-(trifluorométhyl)benzène [French] [ACD/IUPAC Name]
206-948-3 [EINECS]
402-54-0 [RN]
4-Nitro-a,a,a-trifluorotoluene
4-Nitrobenzotrifluoride
4-Nitro-α,α,α-trifluorotoluene
4-Nitro-α,α,α-trifluorotoluene
Benzene, 1-nitro-4-(trifluoromethyl)- [ACD/Index Name]
More...

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

MFCD00007358 [DBID]
211788_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 159121 [DBID]
NSC159121 [DBID]
ZINC01610339 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      40-41 °C SynQuest
      42 °C TCI N0902
      38-40 °C Oxford University Chemical Safety Data (No longer updated) More details
      39 °C Jean-Claude Bradley Open Melting Point Dataset 15074, 19908
      40 °C Jean-Claude Bradley Open Melting Point Dataset 5474
      40-41 °C Matrix Scientific
      38-42 °C Alfa Aesar L15766
      40-41 °C Matrix Scientific 004749
      40-41 °C SynQuest 21371,
      42 °C (Literature) LabNetwork LN00116941
      40-41 °C SynQuest 21371, 4854-3-04
      38-40 °C Parchem – fine & specialty chemicals 35105
    • Experimental Boiling Point:

      81-83 °C Oxford University Chemical Safety Data (No longer updated) More details
      81-82 ° / 10 mm (225.5178-226.8884 °C / 760 mmHg) Matrix Scientific
      81-83 °C / 10 mm (225.5178-228.2589 °C / 760 mmHg) Alfa Aesar L15766
      81-82 °C / 10 mm (225.5178-226.8884 °C / 760 mmHg) Matrix Scientific 004749
      81-82 °C / 10 mmHg (225.5178-226.8884 °C / 760 mmHg) SynQuest 21371,
      81-83 °C (Literature) LabNetwork LN00116941
      81-82 °C / 10 mmHg (225.5178-226.8884 °C / 760 mmHg) SynQuest 21371, 4854-3-04
      81-83 °C Parchem – fine & specialty chemicals 35105
    • Experimental Flash Point:

      88 °C Oxford University Chemical Safety Data (No longer updated) More details
      88 °C Alfa Aesar
      88 °F (31.1111 °C) Alfa Aesar L15766
      88 °C SynQuest 21371,
      88 °C LabNetwork LN00116941
      88 °C SynQuest 21371, 4854-3-04
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-12569]
      solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong bases, strong oxidizing agents, strong reducing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-12569]
      20/21/36/37/39 Novochemy [NC-12569]
      21/22-23-36/37/38 Alfa Aesar L15766
      26-36/37-45 Alfa Aesar L15766
      6.1 Alfa Aesar L15766
      Danger Alfa Aesar L15766
      Danger Biosynth W-106370
      GHS06 Biosynth W-106370
      GHS07; GHS09 Novochemy [NC-12569]
      H302; H315; H319; H330; H335 Biosynth W-106370
      H330-H302-H312-H315-H319-H335 Alfa Aesar L15766
      H332; H403 Novochemy [NC-12569]
      HARMFUL / IRRITANT Alfa Aesar L15766
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-12569]
      P260; P284; P305+P351+P338; P310 Biosynth W-106370
      P260-P304+P340-P305+P351+P338-P320-P330-P405-P501a Alfa Aesar L15766
      R52/53 Novochemy [NC-12569]
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      TOXIC Matrix Scientific 004749
      Toxic/Irritant SynQuest 21371, 4854-3-04
      Very Toxic/Harmful/Irritant SynQuest 4854-3-04
      Warning Novochemy [NC-12569]
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 207.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.6±3.0 kJ/mol
Flash Point: 88.3±0.0 °C
Index of Refraction: 1.473
Molar Refractivity: 37.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 61.88
ACD/KOC (pH 5.5): 666.83
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 61.88
ACD/KOC (pH 7.4): 666.83
Polar Surface Area: 46 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 134.8±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) =  2.77
    Log Kow (Exper. database match) =  2.55
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.133  (Modified Grain method)
    MP  (exp database):  39 deg C
    BP  (exp database):  82 @ 10 mm Hg deg C
    Subcooled liquid VP: 0.178 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):  131.3
       log Kow used: 2.55 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.547 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.547E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (exp database)
  Log Kaw used:  -2.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1689
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0943  (months      )
   Biowin4 (Primary Survey Model) :   3.1892  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0410
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2403
 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):  23.7 Pa (0.178 mm Hg)
  Log Koa (Koawin est  ): 4.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-007 
       Octanol/air (Koa) model:  1.15E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.57E-006 
       Mackay model           :  1.01E-005 
       Octanol/air (Koa) model:  9.21E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0369 E-12 cm3/molecule-sec
      Half-Life =   290.042 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.34E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1362
      Log Koc:  3.134 

 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 = 1.263 (BCF = 18.34)
       log Kow used: 2.55 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000185 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.786  hours
    Half-Life from Model Lake :        179  hours   (7.46 days)

 Removal In Wastewater Treatment:
    Total removal:              11.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  percent
    Total to Air:                8.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.08            6.96e+003    1000       
   Water     17.8            1.44e+003    1000       
   Soil      74.9            2.88e+003    1000       
   Sediment  0.168           1.3e+004     0          
     Persistence Time: 863 hr




                    

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