ChemSpider 2D Image | CN 11-2936 | C13H17F3N4O4

CN 11-2936

  • Molecular FormulaC13H17F3N4O4
  • Average mass350.294 Da
  • Monoisotopic mass350.120178 Da
  • ChemSpider ID31719

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

1,3-Benzenediamine, 2,4-dinitro-N3,N3-dipropyl-6-(trifluoromethyl)-
1,3-benzenediamine, 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)-
1,3-Benzenediamine, 2,6-dinitro-N1,N1-dipropyl-4-(trifluoromethyl)- [ACD/Index Name]
2,4-Dinitro-N3,N3-dipropyl-6-(trifluoromethyl)-1,3-benzenediamine (9CI)
2,6-Dinitro-N,N-dipropyl-4-(trifluormethyl)-1,3-benzoldiamin [German] [ACD/IUPAC Name]
2,6-Dinitro-N,N-dipropyl-4-(trifluormethyl)benzol-1,3-diamin
2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)-1,3-benzenediamine [ACD/IUPAC Name]
2,6-Dinitro-N,N-dipropyl-4-(trifluorométhyl)-1,3-benzènediamine [French] [ACD/IUPAC Name]
2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)benzene-1,3-diamine
249-421-3 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

USB 3153 [DBID]
BRN 2181386 [DBID]
Caswell No. 727A [DBID]
EPA Pesticide Chemical Code 110201 [DBID]
USB-3153 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2390 (estimated with error: 89) NIST Spectra mainlib_373000, replib_60523, replib_366487
    • Retention Index (Normal Alkane):

      1941 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (1 min) ^ 20 0C/min -> 150 0C ^ 10 0C/min -> 280 0C; CAS no: 29091212; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kawara, K.; Asada, T.; Oikawa, K.; Tanabe, A., Multiresidue determination of pesticides in sediments by ultrasonically assisted extraction and gas chromatography/mass spectrometry, J. AOAC International, 88(5), 2005, 1440-1451.) NIST Spectra nist ri
    • Retention Index (Linear):

      1952 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 29091212; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) 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: 433.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.7±28.7 °C
Index of Refraction: 1.557
Molar Refractivity: 81.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.92
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 5409.03
ACD/KOC (pH 5.5): 16359.08
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5409.03
ACD/KOC (pH 7.4): 16359.08
Polar Surface Area: 121 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 252.9±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-007  (Modified Grain method)
    MP  (exp database):  124 deg C
    BP  (exp database):  240 dec @ 760 mm Hg deg C
    VP  (exp database):  2.48E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 2.36E-007 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3719
       log Kow used: 4.94 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.013 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10815 mg/L
    Wat Sol (Exper. database match) =  0.01
       Exper. Ref:  TOMLIN,C (1994)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Dinitro Aromatic Amine

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 8.79E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.652E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -4.444  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9887
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1832  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4548  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6889
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0953
 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):  3.15E-005 Pa (2.36E-007 mm Hg)
  Log Koa (Koawin est  ): 9.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0953 
       Octanol/air (Koa) model:  0.000594 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.775 
       Mackay model           :  0.884 
       Octanol/air (Koa) model:  0.0454 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0063 E-12 cm3/molecule-sec
      Half-Life =     0.446 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.347 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.83 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.634E+004
      Log Koc:  4.213 

 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 = 3.105 (BCF = 1273)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  8.79E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1249  hours   (52.02 days)
    Half-Life from Model Lake : 1.378E+004  hours   (574.1 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.04  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0716          10.7         1000       
   Water     4.43            4.32e+003    1000       
   Soil      76.7            8.64e+003    1000       
   Sediment  18.8            3.89e+004    0          
     Persistence Time: 5.76e+003 hr




                    

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