ChemSpider 2D Image | CMNT | C7H3ClF3NO2

CMNT

  • Molecular FormulaC7H3ClF3NO2
  • Average mass225.552 Da
  • Monoisotopic mass224.980438 Da
  • ChemSpider ID8151

More details:






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

121-17-5 [RN]
1-Chlor-2-nitro-4-(trifluormethyl)benzol [German] [ACD/IUPAC Name]
1-Chloro-2-nitro-4-(trifluoromethyl)benzene [ACD/IUPAC Name]
1-Chloro-2-nitro-4-(trifluorométhyl)benzène [French] [ACD/IUPAC Name]
204-451-6 [EINECS]
2-Chloro-5-(trifluoromethyl)nitrobenzene
3-Nitro-4-chlorobenzotrifluoride
4-Chloro-3-nitrobenzotrifluoride
4-CHLORO-3-NITRO-α,α,α-TRIFLUOROTOLUENE
4-chloro-α,α,α-trifluoro-3-nitrotoluene
More...

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

82344306TN [DBID]
MFCD00007084 [DBID]
AI3-26184 [DBID]
BRN 0523986 [DBID]
C60600_ALDRICH [DBID]
CCRIS 2817 [DBID]
CCRIS 4693 [DBID]
HSDB 4257 [DBID]
NCGC00091167-01 [DBID]
NSC 8760 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow liquid Novochemy [NC-30688]
    • Safety:

      20/21/36/37/39 Novochemy [NC-30688]
      22-36/37/38 Alfa Aesar A11488
      26-36/37-60 Alfa Aesar A11488
      36/37/38 Novochemy [NC-30688]
      6.1 Alfa Aesar A11488
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A11488
      GHS02; GHS07; GHS09 Novochemy [NC-30688]
      GHS07 Biosynth W-108461
      H302; H315; H319; H335 Biosynth W-108461
      H302-H315-H319-H335 Alfa Aesar A11488
      H332; H403 Novochemy [NC-30688]
      IRRITANT Matrix Scientific 002390
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-30688]
      P261; P305+P351+P338 Biosynth W-108461
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A11488
      R52/53 Novochemy [NC-30688]
      Toxic/Harmful/Irritant SynQuest 4854-7-04, 6552
      Warning Alfa Aesar A11488
      Warning Biosynth W-108461
      Warning Novochemy [NC-30688]
  • Gas Chromatography
    • Retention Index (Kovats):

      1203 (estimated with error: 89) NIST Spectra mainlib_230225, replib_291820
    • Retention Index (Normal Alkane):

      1106.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 121175; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Yurawecz, M.P.; Puma, B.J., Gas chromatographic determination of electron capture sensitive volatile industrial chemical residues in foods, using AOAC pesticide multiresidue extraction and cleanup procedures, J. Ass. Offic. Anal. Chem, 69(1), 1986, 80-86.) NIST Spectra nist ri
      1126.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 1 min at 120 0C; 120 - 200 0C at 3 deg/min; 200 0C for 2 min; 200 - 250 0C at 8 deg/min; 250 0C for 4 min; CAS no: 121175; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Benedicto, J.; Baldin, E.; Beckert, W.F., Analysis of classes of compound of environmental concern: I. Nitroaromatic compounds, J. Hi. Res. Chromatogr., 14, 1991, 601-607.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 225.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.3±3.0 kJ/mol
Flash Point: 101.7±0.0 °C
Index of Refraction: 1.493
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.20
ACD/KOC (pH 5.5): 1007.89
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.20
ACD/KOC (pH 7.4): 1007.89
Polar Surface Area: 46 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 146.7±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.118  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -2.5 deg C
    BP  (exp database):  222 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  15.78
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8893 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.219E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -2.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3677
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8116  (months      )
   Biowin4 (Primary Survey Model) :   2.9742  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0635
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0665
 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):  14.7 Pa (0.11 mm Hg)
  Log Koa (Koawin est  ): 5.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-007 
       Octanol/air (Koa) model:  1.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-006 
       Mackay model           :  1.64E-005 
       Octanol/air (Koa) model:  9.23E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0345 E-12 cm3/molecule-sec
      Half-Life =   310.414 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.19E-005 (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 = 1.932 (BCF = 85.51)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.000137 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.951  hours
    Half-Life from Model Lake :      212.7  hours   (8.861 days)

 Removal In Wastewater Treatment:
    Total removal:              16.75  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.82  percent
    Total to Air:                5.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.32            7.45e+003    1000       
   Water     10.5            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.742           1.3e+004     0          
     Persistence Time: 1.43e+003 hr




                    

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