ChemSpider 2D Image | Musk Tebetine | C13H18N2O4

Musk Tebetine

  • Molecular FormulaC13H18N2O4
  • Average mass266.293 Da
  • Monoisotopic mass266.126648 Da
  • ChemSpider ID60681

More details:






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

1,2,3-Trimethyl-5-(2-methyl-2-propanyl)-4,6-dinitrobenzene [ACD/IUPAC Name]
1,2,3-Triméthyl-5-(2-méthyl-2-propanyl)-4,6-dinitrobenzène [French] [ACD/IUPAC Name]
1,2,3-Trimethyl-5-(2-methyl-2-propanyl)-4,6-dinitrobenzol [German] [ACD/IUPAC Name]
145-39-1 [RN]
1-tert-Butyl-2,6-dinitro-3,4,5-trimethylbenzene
1-tert-Butyl-3,4,5-trimethyl-2,6-dinitrobenzene
205-651-6 [EINECS]
2-tert-Butyl-1,3-dinitro-4,5,6-trimethylbenzene
5-tert-Butyl-4,6-dinitro-1,2,3-trimethylbenzene
Benzene, 1- (1,1-dimethylethyl)-3,4,5-trimethyl-2,6-dinitro-
More...

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

CMN65165X5 [DBID]
MFCD00024266 [DBID]
AI3-02441 [DBID]
BRN 2000732 [DBID]
CCRIS 7623 [DBID]
NSC 78470 [DBID]
NSC78470 [DBID]
UNII:CMN65165X5 [DBID]
ZINC01718853 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2138 (estimated with error: 83) NIST Spectra mainlib_291954, replib_117348
      1907.3 (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: 145391; 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):

      1900.4 (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: 145391; 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
      1908.7 (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: 145391; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 391.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 174.6±20.7 °C
Index of Refraction: 1.544
Molar Refractivity: 72.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2297.42
ACD/KOC (pH 5.5): 8862.81
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2297.42
ACD/KOC (pH 7.4): 8862.81
Polar Surface Area: 92 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 228.6±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-013  (Modified Grain method)
    Subcooled liquid VP: 2.84E-011 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):  22.01
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.260E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -14.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2953
   Biowin2 (Non-Linear Model)     :   0.0360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0022  (months      )
   Biowin4 (Primary Survey Model) :   2.9947  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0867
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5039
 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):  3.79E-009 Pa (2.84E-011 mm Hg)
  Log Koa (Koawin est  ): 17.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  792 
       Octanol/air (Koa) model:  7.13E+004 
   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 =   1.8688 E-12 cm3/molecule-sec
      Half-Life =     5.723 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    68.681 Hrs
   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    :  5403
      Log Koc:  3.733 

 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 = 1.594 (BCF = 39.28)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.189E+013  hours   (4.955E+011 days)
    Half-Life from Model Lake : 1.297E+014  hours   (5.405E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       1.9e-005        137          1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.258           1.3e+004     0          
     Persistence Time: 2.67e+003 hr




                    

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