ChemSpider 2D Image | XU5785000 | C14H16F3N3O4

XU5785000

  • Molecular FormulaC14H16F3N3O4
  • Average mass347.290 Da
  • Monoisotopic mass347.109283 Da
  • ChemSpider ID30913

More details:






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

247-656-6 [EINECS]
26399-36-0 [RN]
Benzenamine, N-(cyclopropylmethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)- [ACD/Index Name]
MFCD00055480
N-(Cyclopropylmethyl)-2,6-dinitro-N-propyl-4-(trifluormethyl)anilin [German] [ACD/IUPAC Name]
N-(Cyclopropylmethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline [ACD/IUPAC Name]
N-(Cyclopropylméthyl)-2,6-dinitro-N-propyl-4-(trifluorométhyl)aniline [French] [ACD/IUPAC Name]
N-(Cyclopropylmethyl)-a,a,a-trifluoro-2,6-dinitro-N-propyl-p-toluidine
profluralin
p-Toluidine, N-(cyclopropylmethyl)-α,α,α-trifluoro-2,6-dinitro-N-propyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2179006 [DBID]
36W2L722UX [DBID]
ER 5461 [DBID]
GA 10832 [DBID]
45633_RIEDEL [DBID]
AI3-62694 [DBID]
B 4576 [DBID]
BRN 2179006 [DBID]
Caswell No. 271BB [DBID]
CGA 10832 [DBID]
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  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2180 (estimated with error: 89) NIST Spectra mainlib_245248, replib_189163, replib_378641
    • Retention Index (Normal Alkane):

      1781.3 (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: 26399360; 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
      1786.3 (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: 26399360; 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
      1765.9 (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: 26399360; 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
      1789.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 150 C; End T: 275 C; End time: 3 min; Start time: 5 min; CAS no: 26399360; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1775.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 75 0C (0.67 min) ^ 10 0C/min -> 140 0C ^ 5 0C/min -> 250 0C (1 min) ^ 20 0C/min -> 320 0C (5 min); CAS no: 26399360; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Olson, N.L.; Carrell, R.; Cummings, R.; Rieck, R.; Reimer, S., Atomic emission detection for gas chromatographic analysis of nitrogen-containing herbicides in water, J. AOAC Int., 78(6), 1995, 1464-1473.) NIST Spectra nist ri
      1771 (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: 26399360; 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, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 393.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 191.7±27.9 °C
Index of Refraction: 1.559
Molar Refractivity: 79.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 5.19
ACD/BCF (pH 5.5): 5207.07
ACD/KOC (pH 5.5): 15919.52
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5207.07
ACD/KOC (pH 7.4): 15919.52
Polar Surface Area: 95 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 246.9±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) =  5.62
    Log Kow (Exper. database match) =  5.58
       Exper. Ref:  ELLGEHAUSEN,H ET AL (1981)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.76E-006  (Modified Grain method)
    MP  (exp database):  34 deg C
    VP  (exp database):  6.90E-05 mm Hg at 20 deg C
    Subcooled liquid VP: 8.47E-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):  0.1104
       log Kow used: 5.58 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.1 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026514 mg/L
    Wat Sol (Exper. database match) =  0.10
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-004  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.15E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.626E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (exp database)
  Log Kaw used:  -1.890  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7536
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3248  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5675  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5120
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0599
 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):  0.0113 Pa (8.47E-005 mm Hg)
  Log Koa (Koawin est  ): 7.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000266 
       Octanol/air (Koa) model:  7.24E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0095 
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  0.000579 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.8166 E-12 cm3/molecule-sec
      Half-Life =     0.469 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.825E+004
      Log Koc:  4.261 

 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 = 3.597 (BCF = 3950)
       log Kow used: 5.58 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000315 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      5.365  hours
    Half-Life from Model Lake :      214.8  hours   (8.95 days)

 Removal In Wastewater Treatment:
    Total removal:              89.38  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.91  percent
    Total to Air:                0.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.105           11.3         1000       
   Water     1.9             4.32e+003    1000       
   Soil      67.6            8.64e+003    1000       
   Sediment  30.4            3.89e+004    0          
     Persistence Time: 6.13e+003 hr




                    

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