ChemSpider 2D Image | 2062638 | C14H18N2O5

2062638

  • Molecular FormulaC14H18N2O5
  • Average mass294.303 Da
  • Monoisotopic mass294.121582 Da
  • ChemSpider ID6417

More details:






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

1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanon
1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone
1-[2,6-Dimethyl-4-(2-methyl-2-propanyl)-3,5-dinitrophenyl]ethanon [German] [ACD/IUPAC Name]
1-[2,6-Dimethyl-4-(2-methyl-2-propanyl)-3,5-dinitrophenyl]ethanone [ACD/IUPAC Name]
1-[2,6-Diméthyl-4-(2-méthyl-2-propanyl)-3,5-dinitrophényl]éthanone [French] [ACD/IUPAC Name]
200-835-2 [EINECS]
201-328-9 [EINECS]
2062638
4'-tert-Butyl-2',6'-dimethyl-3',5'-dinitroacetophenone
4-tert-Butyl-2,6-dimethyl-3,5-dinitroacetophenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

483V3E1L6J [DBID]
46377_RIEDEL [DBID]
60720_FLUKA [DBID]
AI3-02440 [DBID]
BRN 2062638 [DBID]
CCRIS 4677 [DBID]
NSC 15339 [DBID]
NSC15339 [DBID]
UNII:483V3E1L6J [DBID]
UNII-483V3E1L6J [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      light yellow crystalline solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents, strong acids, strong bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 > 10000 mg kg-1, SKN-RBT LD50 > 10000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      GHS08; GHS09 Biosynth W-104216
      H351; H410 Biosynth W-104216
      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
      P273; P281; P501 Biosynth W-104216
      Warning Biosynth W-104216
  • Gas Chromatography
    • Retention Index (Kovats):

      2373 (estimated with error: 89) NIST Spectra mainlib_291190, replib_222684, replib_75984, replib_250253
      1942.8 (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: 81141; 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):

      1929.8 (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: 81141; 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
      1937.8 (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: 81141; 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):

      1922.2 (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: 81141; 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
      1925 (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: 81141; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 369.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 153.2±20.7 °C
Index of Refraction: 1.548
Molar Refractivity: 77.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 774.30
ACD/KOC (pH 5.5): 4068.94
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 774.30
ACD/KOC (pH 7.4): 4068.94
Polar Surface Area: 109 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 243.9±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-014  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  83.59
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.454 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.253E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -17.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2342
   Biowin2 (Non-Linear Model)     :   0.0089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9927  (months      )
   Biowin4 (Primary Survey Model) :   3.0006  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0934
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6036
 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):  3.28E-010 Pa (2.46E-012 mm Hg)
  Log Koa (Koawin est  ): 19.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E+003 
       Octanol/air (Koa) model:  5.82E+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 =   1.5890 E-12 cm3/molecule-sec
      Half-Life =     6.731 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    80.777 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    :  931.4
      Log Koc:  2.969 

 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 = 0.087 (BCF = 1.221)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.565E+015  hours   (3.152E+014 days)
    Half-Life from Model Lake : 8.253E+016  hours   (3.439E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       5.27e-007       162          1000       
   Water     20.9            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  0.0949          1.3e+004     0          
     Persistence Time: 2e+003 hr




                    

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