ChemSpider 2D Image | Musk xylene | C12H15N3O6

Musk xylene

  • Molecular FormulaC12H15N3O6
  • Average mass297.264 Da
  • Monoisotopic mass297.096100 Da
  • ChemSpider ID56123

More details:






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

2,4,6-Trinitro-3,5-dimethyl-1-tert-butylbenzene
1,3-Dimethyl-5-(2-methyl-2-propanyl)-2,4,6-trinitrobenzene [ACD/IUPAC Name]
1,3-Diméthyl-5-(2-méthyl-2-propanyl)-2,4,6-trinitrobenzène [French] [ACD/IUPAC Name]
1,3-Dimethyl-5-(2-methyl-2-propanyl)-2,4,6-trinitrobenzol [German] [ACD/IUPAC Name]
1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene
1-tert-Butyl-3,5-dimethyl-2,4,6-trinitrobenzol
201-329-4 [EINECS]
4-05-00-01132 [Beilstein]
4-05-00-01132 (Beilstein Handbook Reference) [Beilstein]
5-tert-Butyl-2,4,6-trinitro-m-xylene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

46383_RIEDEL [DBID]
AI3-09017 [DBID]
BRN 2015910 [DBID]
CCRIS 2391 [DBID]
NSC 59844 [DBID]
NSC59844 [DBID]
UN2956 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2420 (estimated with error: 83) NIST Spectra mainlib_71265, replib_250252, replib_233427
      1843 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 81152; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1838.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 60 0C (2 min) ^ 10 0C -> 250 0C ^ 20 0C/min -> 280 0C (2.5 min); CAS no: 81152; Active phase: VA-5 MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Llompart, M.; Garcia-Jares, C.; Salgado, C.; Polo, M.; Cela, R., Determination of musk compounds in sewage treatment plant sludge samples by solid-phase microextraction, J. Chromatogr. A, 999, 2003, 185-193.) NIST Spectra nist ri
      1843.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 90 C; End T: 300 C; End time: 10 min; CAS no: 81152; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Osemwengie, L.I.; Steinberg, S., Closed-loop stripping analysis of synthetic musk compounds from fish tissues with measurement by gas chromatography-mass spectrometry with selected-ion monitoring, J. Chromatogr. A, 993, 2003, 1-15.) NIST Spectra nist ri
    • Retention Index (Linear):

      1811 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 300 C; CAS no: 81152; Active phase: DB-1; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      1813.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 300 C; CAS no: 81152; Active phase: DB-1; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      2537.7 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 240 C; CAS no: 81152; Active phase: DB-Wax; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      2540 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 240 C; CAS no: 81152; Active phase: DB-Wax; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      2540.3 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 240 C; CAS no: 81152; Active phase: DB-Wax; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri

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

Density: 1.3±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: 61.7±3.0 kJ/mol
Flash Point: 174.2±20.7 °C
Index of Refraction: 1.573
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 803.07
ACD/KOC (pH 5.5): 4176.59
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 803.07
ACD/KOC (pH 7.4): 4176.59
Polar Surface Area: 137 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 224.2±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-015  (Modified Grain method)
    Subcooled liquid VP: 1.22E-012 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):  61.35
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.147E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -16.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0791
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8390  (months      )
   Biowin4 (Primary Survey Model) :   2.9101  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4079
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3462
 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):  1.63E-010 Pa (1.22E-012 mm Hg)
  Log Koa (Koawin est  ): 19.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+004 
       Octanol/air (Koa) model:  3.71E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8716 E-12 cm3/molecule-sec
      Half-Life =    12.272 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3847
      Log Koc:  3.585 

 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 = 1.032 (BCF = 10.77)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.511E+015  hours   (1.463E+014 days)
    Half-Life from Model Lake :  3.83E+016  hours   (1.596E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.21e-006       294          1000       
   Water     18.3            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.14e+003 hr




                    

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