ChemSpider 2D Image | 4-tert-Amyl-2-amino-6-nitrophenol | C11H16N2O3

4-tert-Amyl-2-amino-6-nitrophenol

  • Molecular FormulaC11H16N2O3
  • Average mass224.256 Da
  • Monoisotopic mass224.116089 Da
  • ChemSpider ID4675499

More details:

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

280-465-6 [EINECS]
2-Amino-4-(1,1-dimethylpropyl)-6-nitrophenol
2-Amino-4-(2-methyl-2-butanyl)-6-nitrophenol [ACD/IUPAC Name]
2-Amino-4-(2-methyl-2-butanyl)-6-nitrophenol [German] [ACD/IUPAC Name]
2-Amino-4-(2-méthyl-2-butanyl)-6-nitrophénol [French] [ACD/IUPAC Name]
2-Amino-4-(2-methylbutan-2-yl)-6-nitrophenol
4-tert-Amyl-2-amino-6-nitrophenol
83488-02-2 [RN]
Phenol, 2-amino-4-(1,1-dimethylpropyl)-6-nitro- [ACD/Index Name]
[83488-02-2] [RN]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 324.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.9±3.0 kJ/mol
    Flash Point: 150.3±27.9 °C
    Index of Refraction: 1.584
    Molar Refractivity: 61.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 159.67
    ACD/KOC (pH 5.5): 1300.77
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 73.58
    ACD/KOC (pH 7.4): 599.42
    Polar Surface Area: 92 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 185.2±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-007  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  41.45
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8829 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-009  atm-m3/mole
   Group Method:   6.89E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.631E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -6.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0339
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2433  (months      )
   Biowin4 (Primary Survey Model) :   3.1937  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1014
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3129
 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):  0.00181 Pa (1.36E-005 mm Hg)
  Log Koa (Koawin est  ): 9.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  0.00174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0564 
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  0.122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0566 E-12 cm3/molecule-sec
      Half-Life =     0.666 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.994 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1236
      Log Koc:  3.092 

 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 = 1.912 (BCF = 81.6)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.035E+005  hours   (4313 days)
    Half-Life from Model Lake : 1.129E+006  hours   (4.706E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.039           16           1000       
   Water     9.95            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.649           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

    Click to predict properties on the Chemicalize site


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