ChemSpider 2D Image | 2-[2,4-Bis(2-methyl-2-butanyl)phenoxy]-N-(2-hydroxy-4-nitrophenyl)acetamide | C24H32N2O5

2-[2,4-Bis(2-methyl-2-butanyl)phenoxy]-N-(2-hydroxy-4-nitrophenyl)acetamide

  • Molecular FormulaC24H32N2O5
  • Average mass428.521 Da
  • Monoisotopic mass428.231110 Da
  • ChemSpider ID3070871

More details:

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

2-[2,4-Bis(2-methyl-2-butanyl)phenoxy]-N-(2-hydroxy-4-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
2-[2,4-Bis(2-methyl-2-butanyl)phenoxy]-N-(2-hydroxy-4-nitrophenyl)acetamide [ACD/IUPAC Name]
2-[2,4-Bis(2-méthyl-2-butanyl)phénoxy]-N-(2-hydroxy-4-nitrophényl)acétamide [French] [ACD/IUPAC Name]
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(2-hydroxy-4-nitrophenyl)acetamide
Acetamide, 2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-N-(2-hydroxy-4-nitrophenyl)- [ACD/Index Name]
2-[2,4-Bis-(1,1-dimethyl-propyl)-phenoxy]-N-(2-hydroxy-4-nitro-phenyl)-acetamide

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

ZINC04014688 [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: 590.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 311.1±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 121.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.10
ACD/LogD (pH 5.5): 6.81
ACD/BCF (pH 5.5): 88184.38
ACD/KOC (pH 5.5): 120614.34
ACD/LogD (pH 7.4): 6.78
ACD/BCF (pH 7.4): 83323.46
ACD/KOC (pH 7.4): 113965.82
Polar Surface Area: 104 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 367.6±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) =  8.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-014  (Modified Grain method)
    Subcooled liquid VP: 1.49E-011 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):  0.0001785
       log Kow used: 8.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.042603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.12E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.564E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.26  (KowWin est)
  Log Kaw used:  -13.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3285
   Biowin2 (Non-Linear Model)     :   0.0398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6024  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1364  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0290
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3276
 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):  1.99E-009 Pa (1.49E-011 mm Hg)
  Log Koa (Koawin est  ): 21.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E+003 
       Octanol/air (Koa) model:  1.2E+009 
   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 =  40.1863 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.194 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.635E+005
      Log Koc:  5.421 

 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 = 3.080 (BCF = 1201)
       log Kow used: 8.26 (estimated)

 Volatilization from Water:
    Henry LC:  9.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.329E+012  hours   (5.537E+010 days)
    Half-Life from Model Lake :  1.45E+013  hours   (6.041E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       8.45e-005       6.39         1000       
   Water     0.59            4.32e+003    1000       
   Soil      52.6            8.64e+003    1000       
   Sediment  46.8            3.89e+004    0          
     Persistence Time: 1.5e+004 hr

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