ChemSpider 2D Image | 2-(3-{(3R)-1-[(4-Isopropylphenyl)acetyl]-3-piperidinyl}phenoxy)-2-methylpropanoic acid | C26H33NO4

2-(3-{(3R)-1-[(4-Isopropylphenyl)acetyl]-3-piperidinyl}phenoxy)-2-methylpropanoic acid

  • Molecular FormulaC26H33NO4
  • Average mass423.544 Da
  • Monoisotopic mass423.240967 Da
  • ChemSpider ID8246494

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-(3-{(3R)-1-[(4-Isopropylphenyl)acetyl]-3-piperidinyl}phenoxy)-2-methylpropanoic acid [ACD/IUPAC Name]
2-(3-{(3R)-1-[(4-Isopropylphenyl)acetyl]-3-piperidinyl}phenoxy)-2-methylpropansäure [German] [ACD/IUPAC Name]
Acide 2-(3-{(3R)-1-[2-(4-isopropylphényl)acétyl]-3-pipéridinyl}phénoxy)-2-méthylpropanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-2-[3-[(3R)-1-[2-[4-(1-methylethyl)phenyl]acetyl]-3-piperidinyl]phenoxy]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 605.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 319.8±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 121.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 29.64
ACD/KOC (pH 5.5): 92.85
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 1.22
ACD/KOC (pH 7.4): 3.81
Polar Surface Area: 67 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 371.9±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-012  (Modified Grain method)
    Subcooled liquid VP: 9.5E-010 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):  0.02078
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22388 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 :   3.87E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.228E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -12.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9407
   Biowin2 (Non-Linear Model)     :   0.9299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0788  (months      )
   Biowin4 (Primary Survey Model) :   3.5457  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0938
   Biowin6 (MITI Non-Linear Model):   0.0273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5475
 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):  1.27E-007 Pa (9.5E-010 mm Hg)
  Log Koa (Koawin est  ): 18.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.7 
       Octanol/air (Koa) model:  1.18E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.4765 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.403 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.132E+004
      Log Koc:  4.961 

 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: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.114E+011  hours   (1.297E+010 days)
    Half-Life from Model Lake : 3.397E+012  hours   (1.415E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       1.57e-005       2.81         1000       
   Water     2.71            1.44e+003    1000       
   Soil      52.4            2.88e+003    1000       
   Sediment  44.9            1.3e+004     0          
     Persistence Time: 5.02e+003 hr

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