ChemSpider 2D Image | {[(2,5-Di-tert-butyl-4-hydroxyphenoxy)carbonyl]oxy}(2-nitrophenyl)acetic acid | C23H27NO8

{[(2,5-Di-tert-butyl-4-hydroxyphenoxy)carbonyl]oxy}(2-nitrophenyl)acetic acid

  • Molecular FormulaC23H27NO8
  • Average mass445.462 Da
  • Monoisotopic mass445.173676 Da
  • ChemSpider ID2043391

More details:

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

({[4-Hydroxy-2,5-bis(2-methyl-2-propanyl)phenoxy]carbonyl}oxy)(2-nitrophenyl)acetic acid [ACD/IUPAC Name]
({[4-Hydroxy-2,5-bis(2-methyl-2-propanyl)phenoxy]carbonyl}oxy)(2-nitrophenyl)essigsäure [German] [ACD/IUPAC Name]
{[(2,5-Di-tert-butyl-4-hydroxyphenoxy)carbonyl]oxy}(2-nitrophenyl)acetic acid
Acide ({[4-hydroxy-2,5-bis(2-méthyl-2-propanyl)phénoxy]carbonyl}oxy)(2-nitrophényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-[[[2,5-bis(1,1-dimethylethyl)-4-hydroxyphenoxy]carbonyl]oxy]-2-nitro- [ACD/Index Name]
α-[[[2,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXYPHENOXY]CARBONYL]OXY]-2-NITRO-BENZENEACETIC ACID
188263-75-4 [RN]
2-(((2,5-Di-tert-butyl-4-hydroxyphenoxy)carbonyl)oxy)-2-(2-nitrophenyl)acetic acid
BENZENEACETIC ACID, A-[[[2,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXYPHENOXY]CARBONYL]OXY]-2-NITRO-
Benzeneacetic acid,a-[[[2,5-bis(1,1-dimethylethyl)-4-hydroxyphenoxy]carbonyl]oxy]-2-nitro-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 616.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 326.6±31.5 °C
Index of Refraction: 1.573
Molar Refractivity: 115.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 2.42
ACD/KOC (pH 5.5): 7.25
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 1.01
ACD/KOC (pH 7.4): 3.04
Polar Surface Area: 139 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 349.7±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.9E-014  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  0.1241
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1152 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.676E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -12.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0511
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0419  (months      )
   Biowin4 (Primary Survey Model) :   3.2150  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3781
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7959
 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):  3.53E-009 Pa (2.65E-011 mm Hg)
  Log Koa (Koawin est  ): 18.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  849 
       Octanol/air (Koa) model:  7.11E+005 
   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 =  69.2692 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.853 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    :  6.55E+004
      Log Koc:  4.816 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.628E+011  hours   (1.928E+010 days)
    Half-Life from Model Lake : 5.049E+012  hours   (2.104E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       0.000472        3.71         1000       
   Water     4.06            1.44e+003    1000       
   Soil      61.1            2.88e+003    1000       
   Sediment  34.8            1.3e+004     0          
     Persistence Time: 4.28e+003 hr

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