ChemSpider 2D Image | musk baur | C11H13N3O6

musk baur

  • Molecular FormulaC11H13N3O6
  • Average mass283.237 Da
  • Monoisotopic mass283.080444 Da
  • ChemSpider ID209764

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

2,4,6-Trinitro-3-tert-butyltoluene
2-Methyl-4-(2-methyl-2-propanyl)-1,3,5-trinitrobenzene [ACD/IUPAC Name]
2-Méthyl-4-(2-méthyl-2-propanyl)-1,3,5-trinitrobenzène [French] [ACD/IUPAC Name]
2-Methyl-4-(2-methyl-2-propanyl)-1,3,5-trinitrobenzol [German] [ACD/IUPAC Name]
2-tert-Butyl-4-methyl-1,3,5-trinitrobenzene
Benzene, 2-(1,1-dimethylethyl)-4-methyl-1,3,5-trinitro- [ACD/Index Name]
musk baur
Toluene, 3-tert-butyl-2,4,6-trinitro-
2,4,6-Trinitro-tert-butyltoluene
547-94-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC46110 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 382.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 173.0±20.7 °C
Index of Refraction: 1.579
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 524.04
ACD/KOC (pH 5.5): 3076.96
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 524.04
ACD/KOC (pH 7.4): 3076.96
Polar Surface Area: 137 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 207.9±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-014  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  217
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8482 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.275E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -16.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1271
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9449  (months      )
   Biowin4 (Primary Survey Model) :   2.9989  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3994
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0699
 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):  3.73E-010 Pa (2.8E-012 mm Hg)
  Log Koa (Koawin est  ): 18.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E+003 
       Octanol/air (Koa) model:  1.15E+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 =   0.6425 E-12 cm3/molecule-sec
      Half-Life =    16.647 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    :  2280
      Log Koc:  3.358 

 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 = 0.611 (BCF = 4.082)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.782E+015  hours   (1.576E+014 days)
    Half-Life from Model Lake : 4.126E+016  hours   (1.719E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       1.11e-006       400          1000       
   Water     30              1.44e+003    1000       
   Soil      69.9            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.63e+003 hr




                    

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