ChemSpider 2D Image | 2,6-di-tert-butyl-4-nitrosophenol | C14H21NO2

2,6-di-tert-butyl-4-nitrosophenol

  • Molecular FormulaC14H21NO2
  • Average mass235.322 Da
  • Monoisotopic mass235.157227 Da
  • ChemSpider ID63564

More details:

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

2,6-Bis(1,1-dimethylethyl)-4-nitrosophenol
2,6-Bis(2-methyl-2-propanyl)-4-nitrosophenol [ACD/IUPAC Name]
2,6-Bis(2-methyl-2-propanyl)-4-nitrosophenol [German] [ACD/IUPAC Name]
2,6-Bis(2-méthyl-2-propanyl)-4-nitrosophénol [French] [ACD/IUPAC Name]
2,6-Di-(tert-butyl)-4-nitrosophenol
2,6-di-tert-butyl-4-nitrosophenol
213-470-9 [EINECS]
955-03-3 [RN]
Phenol, 2,6-bis(1,1-dimethylethyl)-4-nitroso- [ACD/Index Name]
[955-03-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS161194 [DBID]
AIDS-161194 [DBID]
BRN 1881205 [DBID]
CBDivE_003144 [DBID]
NSC677540 [DBID]
ZINC00241865 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 316.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.0±3.0 kJ/mol
    Flash Point: 145.3±27.9 °C
    Index of Refraction: 1.503
    Molar Refractivity: 69.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.65
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 397.19
    ACD/KOC (pH 5.5): 1878.39
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 8.46
    ACD/KOC (pH 7.4): 40.01
    Polar Surface Area: 50 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 31.7±7.0 dyne/cm
    Molar Volume: 234.3±7.0 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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000107  (Modified Grain method)
    Subcooled liquid VP: 0.000585 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):  20.79
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0333 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.594E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -5.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3835
   Biowin2 (Non-Linear Model)     :   0.0536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3113  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2410  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2304
   Biowin6 (MITI Non-Linear Model):   0.0676
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4199
 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):  0.078 Pa (0.000585 mm Hg)
  Log Koa (Koawin est  ): 10.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E-005 
       Octanol/air (Koa) model:  0.00344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00139 
       Mackay model           :  0.00307 
       Octanol/air (Koa) model:  0.216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.6334 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.011 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7437
      Log Koc:  3.871 

 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 = 2.201 (BCF = 158.8)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.297E+004  hours   (957.2 days)
    Half-Life from Model Lake : 2.507E+005  hours   (1.045E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.123           6.02         1000       
   Water     13.3            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  7.1             8.1e+003     0          
     Persistence Time: 1.42e+003 hr

    Click to predict properties on the Chemicalize site


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