ChemSpider 2D Image | isopropyl 2-[4-(4-tert-butylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate | C28H27NO5

isopropyl 2-[4-(4-tert-butylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate

  • Molecular FormulaC28H27NO5
  • Average mass457.518 Da
  • Monoisotopic mass457.188934 Da
  • ChemSpider ID3043584

More details:

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

1H-Isoindole-5-carboxylic acid, 2-[4-[4-(1,1-dimethylethyl)phenoxy]phenyl]-2,3-dihydro-1,3-dioxo-, 1-methylethyl ester [ACD/Index Name]
2-{4-[4-(2-Méthyl-2-propanyl)phénoxy]phényl}-1,3-dioxo-5-isoindolinecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
isopropyl 2-[4-(4-tert-butylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
Isopropyl 2-[4-(4-tert-butylphenoxy)phenyl]-1,3-dioxoisoindoline-5-carboxylate
Isopropyl 2-{4-[4-(2-methyl-2-propanyl)phenoxy]phenyl}-1,3-dioxo-5-isoindolinecarboxylate [ACD/IUPAC Name]
Isopropyl-2-{4-[4-(2-methyl-2-propanyl)phenoxy]phenyl}-1,3-dioxo-5-isoindolincarboxylat [German] [ACD/IUPAC Name]
propan-2-yl 2-[4-(4-tert-butylphenoxy)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylate
2-[4-(4-tert-Butyl-phenoxy)-phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid isopropyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 604.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 319.1±34.3 °C
Index of Refraction: 1.597
Molar Refractivity: 127.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.94
ACD/LogD (pH 5.5): 5.78
ACD/BCF (pH 5.5): 14433.74
ACD/KOC (pH 5.5): 33027.16
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 14433.74
ACD/KOC (pH 7.4): 33027.16
Polar Surface Area: 73 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 375.3±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) =  6.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.83E-015  (Modified Grain method)
    Subcooled liquid VP: 6.18E-012 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):  0.002451
       log Kow used: 6.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00026761 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.414E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.72  (KowWin est)
  Log Kaw used:  -8.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6519
   Biowin2 (Non-Linear Model)     :   0.7533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0581  (months      )
   Biowin4 (Primary Survey Model) :   3.3403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0006
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7617
 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):  8.24E-010 Pa (6.18E-012 mm Hg)
  Log Koa (Koawin est  ): 15.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.64E+003 
       Octanol/air (Koa) model:  933 
   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 =  22.9427 E-12 cm3/molecule-sec
      Half-Life =     0.466 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.055E+004
      Log Koc:  4.023 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.790E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.126  days   
  Kb Half-Life at pH 7:      91.260  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.472 (BCF = 2.965e+004)
       log Kow used: 6.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.705E+007  hours   (1.544E+006 days)
    Half-Life from Model Lake : 4.042E+008  hours   (1.684E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.67  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.0665          11.2         1000       
   Water     1.63            1.44e+003    1000       
   Soil      35.8            2.88e+003    1000       
   Sediment  62.5            1.3e+004     0          
     Persistence Time: 4.9e+003 hr

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