ChemSpider 2D Image | 4-({4-[4-(2-Methyl-2-propanyl)phenoxy]phenyl}amino)-4-oxobutanoic acid | C20H23NO4

4-({4-[4-(2-Methyl-2-propanyl)phenoxy]phenyl}amino)-4-oxobutanoic acid

  • Molecular FormulaC20H23NO4
  • Average mass341.401 Da
  • Monoisotopic mass341.162720 Da
  • ChemSpider ID3786312

More details:






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

4-({4-[4-(2-Methyl-2-propanyl)phenoxy]phenyl}amino)-4-oxobutanoic acid [ACD/IUPAC Name]
4-({4-[4-(2-Methyl-2-propanyl)phenoxy]phenyl}amino)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-({4-[4-(2-méthyl-2-propanyl)phénoxy]phényl}amino)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[4-[4-(1,1-dimethylethyl)phenoxy]phenyl]amino]-4-oxo- [ACD/Index Name]
3-{[4-(4-TERT-BUTYLPHENOXY)PHENYL]CARBAMOYL}PROPANOIC ACID
356089-44-6 [RN]
4-((4-(4-(tert-Butyl)phenoxy)phenyl)amino)-4-oxobutanoic acid
4-[4-(4-tert-butylphenoxy)anilino]-4-oxobutanoic acid
4-{[4-(4-tert-butylphenoxy)phenyl]amino}-4-oxobutanoic acid
4-{[4-(4-tert-Butylphenoxy)phenyl]-amino}-4-oxobutanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/40678979 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 550.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 286.9±27.3 °C
Index of Refraction: 1.584
Molar Refractivity: 96.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 67.46
ACD/KOC (pH 5.5): 359.33
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 1.06
ACD/KOC (pH 7.4): 5.66
Polar Surface Area: 76 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 287.4±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-011  (Modified Grain method)
    Subcooled liquid VP: 4.47E-009 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):  0.5436
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1068 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.504E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -12.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8158
   Biowin2 (Non-Linear Model)     :   0.8829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4849  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8698  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4329
   Biowin6 (MITI Non-Linear Model):   0.1532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6514
 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):  5.96E-007 Pa (4.47E-009 mm Hg)
  Log Koa (Koawin est  ): 17.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03 
       Octanol/air (Koa) model:  1.13E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9348 E-12 cm3/molecule-sec
      Half-Life =     0.466 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  760.7
      Log Koc:  2.881 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.145E+011  hours   (1.31E+010 days)
    Half-Life from Model Lake : 3.431E+012  hours   (1.429E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       6.62e-006       11.2         1000       
   Water     8.98            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  13.5            8.1e+003     0          
     Persistence Time: 2.12e+003 hr




                    

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