ChemSpider 2D Image | 4-Tert-butyl-2,6-dinitroanisole | C11H14N2O5

4-Tert-butyl-2,6-dinitroanisole

  • Molecular FormulaC11H14N2O5
  • Average mass254.239 Da
  • Monoisotopic mass254.090271 Da
  • ChemSpider ID3460550

More details:

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

2-Methoxy-5-(2-methyl-2-propanyl)-1,3-dinitrobenzene [ACD/IUPAC Name]
2-Méthoxy-5-(2-méthyl-2-propanyl)-1,3-dinitrobenzène [French] [ACD/IUPAC Name]
2-Methoxy-5-(2-methyl-2-propanyl)-1,3-dinitrobenzol [German] [ACD/IUPAC Name]
4-Tert-butyl-2,6-dinitroanisole
4-tert-Butyl-2,6-dinitrophenyl methyl ether
5-tert-Butyl-2-methoxy-1,3-dinitrobenzene
77055-30-2 [RN]
Benzene, 5-(1,1-dimethylethyl)-2-methoxy-1,3-dinitro- [ACD/Index Name]
MFCD00185596 [MDL number]
(S)-4-Methoxy-2-methyl-4-oxobutanoic Acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

565687_ALDRICH [DBID]
CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 347.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 143.2±29.9 °C
Index of Refraction: 1.545
Molar Refractivity: 64.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 140.20
ACD/KOC (pH 5.5): 1197.42
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 140.20
ACD/KOC (pH 7.4): 1197.42
Polar Surface Area: 101 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 203.8±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.81E-006  (Modified Grain method)
    Subcooled liquid VP: 9.34E-005 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):  7.411
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9627 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-008  atm-m3/mole
   Group Method:   6.58E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.977E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -6.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0356
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0279  (months      )
   Biowin4 (Primary Survey Model) :   3.1878  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1385
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2574
 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):  0.0125 Pa (9.34E-005 mm Hg)
  Log Koa (Koawin est  ): 9.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000241 
       Octanol/air (Koa) model:  0.00195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00863 
       Mackay model           :  0.0189 
       Octanol/air (Koa) model:  0.135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3598 E-12 cm3/molecule-sec
      Half-Life =     7.866 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    94.390 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1165
      Log Koc:  3.066 

 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 = 2.086 (BCF = 122)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1420  hours   (59.18 days)
    Half-Life from Model Lake : 1.563E+004  hours   (651.2 days)

 Removal In Wastewater Treatment:
    Total removal:              16.09  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.952           189          1000       
   Water     12.5            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  1.46            1.3e+004     0          
     Persistence Time: 1.92e+003 hr

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