ChemSpider 2D Image | 4-Methoxy-2-(2-methyl-2-propanyl)-6-nitrophenol | C11H15NO4

4-Methoxy-2-(2-methyl-2-propanyl)-6-nitrophenol

  • Molecular FormulaC11H15NO4
  • Average mass225.241 Da
  • Monoisotopic mass225.100113 Da
  • ChemSpider ID110834

More details:

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

4-Methoxy-2-(2-methyl-2-propanyl)-6-nitrophenol [ACD/IUPAC Name]
4-Methoxy-2-(2-methyl-2-propanyl)-6-nitrophenol [German] [ACD/IUPAC Name]
4-Méthoxy-2-(2-méthyl-2-propanyl)-6-nitrophénol [French] [ACD/IUPAC Name]
Phenol, 2-(1,1-dimethylethyl)-4-methoxy-6-nitro- [ACD/Index Name]
1-Hydroxyl-2-tert-butyl-4-methoxy-6-nitrobenzene
2-(1,1-Dimethylethyl)-4-methoxy-6-nitrophenol
2-tert-butyl-4-methoxy-6-nitrophenol
59282-34-7 [RN]
60940-68-3 [RN]
MFCD02751934

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

CCRIS 3867 [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: 304.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 137.6±27.9 °C
Index of Refraction: 1.540
Molar Refractivity: 59.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 205.85
ACD/KOC (pH 5.5): 1576.16
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 198.92
ACD/KOC (pH 7.4): 1523.07
Polar Surface Area: 75 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 190.4±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.67E-006  (Modified Grain method)
    Subcooled liquid VP: 8.47E-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):  15.12
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-006  atm-m3/mole
   Group Method:   9.74E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.896E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -4.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3991
   Biowin2 (Non-Linear Model)     :   0.2202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3180  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3778  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1996
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0374
 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):  0.0113 Pa (8.47E-005 mm Hg)
  Log Koa (Koawin est  ): 8.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000266 
       Octanol/air (Koa) model:  4.46E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0095 
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  0.00355 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3213 E-12 cm3/molecule-sec
      Half-Life =     2.475 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1636
      Log Koc:  3.214 

 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 = 1.852 (BCF = 71.11)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      822.8  hours   (34.28 days)
    Half-Life from Model Lake :       9101  hours   (379.2 days)

 Removal In Wastewater Treatment:
    Total removal:              25.75  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.42  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.14            59.4         1000       
   Water     16.2            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  3.03            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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