ChemSpider 2D Image | Fluchloralin | C12H13ClF3N3O4

Fluchloralin

  • Molecular FormulaC12H13ClF3N3O4
  • Average mass355.698 Da
  • Monoisotopic mass355.054657 Da
  • ChemSpider ID33448

More details:



Featured data source



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

251-426-0 [EINECS]
2778716
33245-39-5 [RN]
BAS 392H
BAS 392-H
Benzenamine, N-(2-chloroethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)- [ACD/Index Name]
Fluchloralin [BSI] [ISO]
FLUCHLORALINE [French] [ISO]
G2N3&R BNW FNW DXFFF [WLN]
MFCD00078686
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

98UIF19AH9 [DBID]
45500_RIEDEL [DBID]
BAS 3920 [DBID]
BAS 3921 [DBID]
BAS 3922 [DBID]
BRN 2778716 [DBID]
Caswell No. 460B [DBID]
EPA Pesticide Chemical Code 108701 [DBID]
HSDB 3919 [DBID]
PS1012_SUPELCO [DBID]
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  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2204 (estimated with error: 89) NIST Spectra mainlib_245251, replib_52600, replib_117503, replib_378560
    • Retention Index (Normal Alkane):

      1795.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 18 K/min; Start T: 60 C; End T: 265 C; Start time: 1 min; CAS no: 33245395; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Liao, W.; Joe, T.; Cusick, W.G., Multiresidue screening method for fresh fruits and vegetables with gas chromatographic/mass spectrometric detection, J. Ass. Offic. Anal. Chem, 74(3), 1991, 554-565.) NIST Spectra nist ri
      1798.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 33245395; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      1794.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 33245395; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 392.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 191.1±27.9 °C
Index of Refraction: 1.543
Molar Refractivity: 77.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4209.33
ACD/KOC (pH 5.5): 13671.17
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4209.33
ACD/KOC (pH 7.4): 13671.17
Polar Surface Area: 95 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 245.5±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) =  5.07
    Log Kow (Exper. database match) =  4.63
       Exper. Ref:  Daylight (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-006  (Modified Grain method)
    MP  (exp database):  42 deg C
    VP  (exp database):  2.10E-05 mm Hg at 20 deg C
    Subcooled liquid VP: 3.09E-005 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.6361
       log Kow used: 4.63 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.9 mg/L (20 deg C)
        Exper. Ref:  AUGUSTIJN-BECKERS,PWM ET AL. (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.063071 mg/L
    Wat Sol (Exper. database match) =  0.90
       Exper. Ref:  AUGUSTIJN-BECKERS,PWM ET AL. (1994)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Dinitrobenzenes
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-005  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.09E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.914E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (exp database)
  Log Kaw used:  -3.351  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8689
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1330  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4548  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5384
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8480
 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):  0.00412 Pa (3.09E-005 mm Hg)
  Log Koa (Koawin est  ): 7.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000728 
       Octanol/air (Koa) model:  2.35E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0256 
       Mackay model           :  0.055 
       Octanol/air (Koa) model:  0.00188 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5674 E-12 cm3/molecule-sec
      Half-Life =     0.687 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0403 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9682
      Log Koc:  3.986 

 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 = 2.865 (BCF = 733)
       log Kow used: 4.63 (expkow database)

 Volatilization from Water:
    Henry LC:  1.09E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      103.2  hours   (4.301 days)
    Half-Life from Model Lake :       1284  hours   (53.51 days)

 Removal In Wastewater Treatment:
    Total removal:              62.77  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.00  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.138           16.5         1000       
   Water     5.13            4.32e+003    1000       
   Soil      84.1            8.64e+003    1000       
   Sediment  10.7            3.89e+004    0          
     Persistence Time: 4.94e+003 hr




                    

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