ChemSpider 2D Image | 4-{[(2-Isopropyl-5-methylphenoxy)acetyl]amino}benzoic acid | C19H21NO4

4-{[(2-Isopropyl-5-methylphenoxy)acetyl]amino}benzoic acid

  • Molecular FormulaC19H21NO4
  • Average mass327.374 Da
  • Monoisotopic mass327.147064 Da
  • ChemSpider ID613945

More details:






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

4-{[(2-Isopropyl-5-methylphenoxy)acetyl]amino}benzoesäure [German] [ACD/IUPAC Name]
4-{[(2-Isopropyl-5-methylphenoxy)acetyl]amino}benzoic acid [ACD/IUPAC Name]
Acide 4-{[2-(2-isopropyl-5-méthylphénoxy)acétyl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-[5-methyl-2-(1-methylethyl)phenoxy]acetyl]amino]- [ACD/Index Name]
308298-80-8 [RN]
4-({[5-methyl-2-(propan-2-yl)phenoxy]acetyl}amino)benzoic acid
4-(2-(2-isopropyl-5-methylphenoxy)acetamido)benzoic acid
4-(2-[5-METHYL-2-(METHYLETHYL)PHENOXY]ACETYLAMINO)BENZOIC ACID
4-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoic acid
4-[2-(2-ISOPROPYL-5-METHYLPHENOXY)ACETAMIDO]BENZOIC ACID
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 576.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.8±3.0 kJ/mol
Flash Point: 302.6±30.1 °C
Index of Refraction: 1.603
Molar Refractivity: 92.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 46.50
ACD/KOC (pH 5.5): 226.30
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 1.32
ACD/KOC (pH 7.4): 6.43
Polar Surface Area: 76 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 269.8±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-011  (Modified Grain method)
    Subcooled liquid VP: 6.75E-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):  0.7992
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.93571 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 :   8.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.706E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -12.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2199
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3015  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5286  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5765
   Biowin6 (MITI Non-Linear Model):   0.4030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5425
 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):  9E-007 Pa (6.75E-009 mm Hg)
  Log Koa (Koawin est  ): 17.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33 
       Octanol/air (Koa) model:  3.77E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.3565 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  481.8
      Log Koc:  2.683 

 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: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  8.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.297E+011  hours   (5.403E+009 days)
    Half-Life from Model Lake : 1.415E+012  hours   (5.894E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       1.05e-005       3.24         1000       
   Water     9.36            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  11.3            8.1e+003     0          
     Persistence Time: 2.07e+003 hr




                    

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