ChemSpider 2D Image | {[4-(4-Hydroxy-3-isopropylphenoxy)-3,5-dimethylphenyl]amino}(oxo)acetic acid | C19H21NO5

{[4-(4-Hydroxy-3-isopropylphenoxy)-3,5-dimethylphenyl]amino}(oxo)acetic acid

  • Molecular FormulaC19H21NO5
  • Average mass343.374 Da
  • Monoisotopic mass343.141968 Da
  • ChemSpider ID8050626

More details:

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

{[4-(4-Hydroxy-3-isopropylphenoxy)-3,5-dimethylphenyl]amino}(oxo)acetic acid [ACD/IUPAC Name]
{[4-(4-Hydroxy-3-isopropylphenoxy)-3,5-dimethylphenyl]amino}(oxo)essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[[4-[4-hydroxy-3-(1-methylethyl)phenoxy]-3,5-dimethylphenyl]amino]-2-oxo- [ACD/Index Name]
Acide {[4-(4-hydroxy-3-isopropylphénoxy)-3,5-diméthylphényl]amino}(oxo)acétique [French] [ACD/IUPAC Name]
156740-30-6 [RN]
2-((4-(4-Hydroxy-3-isopropylphenoxy)-3,5-dimethylphenyl)amino)-2-oxoacetic acid
2-[4-(4-Hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
N-[3,5-Dimethyl-4-(4''-hydroxy-3''-isopropyl-phenoxy) phenyl] oxamic Acid
N-[3,5-dimethyl-4-(4'-hydroxy-3'-isopropylphenoxy)-phenyl]-oxamic acid
N-[3,5-Dimethyl-4-(4-hydroxy-3-isopropyl-phenoxy)phenyl]oxamicAcid
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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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.619
Molar Refractivity: 94.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 268.8±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-013  (Modified Grain method)
    Subcooled liquid VP: 8.36E-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):  52.71
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  502.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.386E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -16.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2786
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5244  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8545  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3729
   Biowin6 (MITI Non-Linear Model):   0.1151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7475
 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):  1.11E-008 Pa (8.36E-011 mm Hg)
  Log Koa (Koawin est  ): 19.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  269 
       Octanol/air (Koa) model:  5.81E+006 
   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 = 203.2066 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 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    :  291.7
      Log Koc:  2.465 

 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: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.431E+014  hours   (3.096E+013 days)
    Half-Life from Model Lake : 8.107E+015  hours   (3.378E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       1.88e-007       1.26         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.395           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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