ChemSpider 2D Image | (4-{[(2S)-3,3-Diethyl-1-{[(1R)-1-(4-methylphenyl)butyl]carbamoyl}-4-oxo-2-azetidinyl]oxy}phenyl)acetic acid | C27H34N2O5

(4-{[(2S)-3,3-Diethyl-1-{[(1R)-1-(4-methylphenyl)butyl]carbamoyl}-4-oxo-2-azetidinyl]oxy}phenyl)acetic acid

  • Molecular FormulaC27H34N2O5
  • Average mass466.569 Da
  • Monoisotopic mass466.246765 Da
  • ChemSpider ID170478
  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4-{[(2S)-3,3-Diethyl-1-{[(1R)-1-(4-methylphenyl)butyl]carbamoyl}-4-oxo-2-azetidinyl]oxy}phenyl)acetic acid [ACD/IUPAC Name]
(4-{[(2S)-3,3-Diethyl-1-{[(1R)-1-(4-methylphenyl)butyl]carbamoyl}-4-oxo-2-azetidinyl]oxy}phenyl)essigsäure [German] [ACD/IUPAC Name]
(4-{[(2S)-3,3-diethyl-1-{[(1R)-1-(4-methylphenyl)butyl]carbamoyl}-4-oxoazetidin-2-yl]oxy}phenyl)acetic acid
Acide (4-{[(2S)-3,3-diéthyl-1-{[(1R)-1-(4-méthylphényl)butyl]carbamoyl}-4-oxo-2-azétidinyl]oxy}phényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-[[(2S)-3,3-diethyl-1-[[[(1R)-1-(4-methylphenyl)butyl]amino]carbonyl]-4-oxo-2-azetidinyl]oxy]- [ACD/Index Name]
{4-[(S)-3,3-Diethyl-4-oxo-1-((R)-1-p-tolyl-butylcarbamoyl)-azetidin-2-yloxy]-phenyl}-acetic acid
127063-08-5 [RN]
2-(4-(((S)-3,3-Diethyl-4-oxo-1-(((R)-1-(p-tolyl)butyl)carbamoyl)azetidin-2-yl)oxy)phenyl)acetic acid
4-((1-(((-1-(4-Methylphenyl)butyl)amino)carbonyl)-3,3-diethyl-4-oxo-2-azetidinyl)oxy)benzeneacetic acid
Benzeneacetic acid, 4-((3,3-diethyl-1-(((1-(4-methylphenyl)butyl)amino)carbonyl)-4-oxo-2-azetidinyl)oxy)-, (S-(R*,S*))-

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

L 680833 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.567
Molar Refractivity: 129.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 80.42
ACD/KOC (pH 5.5): 371.53
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 1.30
ACD/KOC (pH 7.4): 5.99
Polar Surface Area: 96 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 396.4±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) =  6.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-016  (Modified Grain method)
    Subcooled liquid VP: 5.08E-013 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):  0.005706
       log Kow used: 6.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00023599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.003E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.22  (KowWin est)
  Log Kaw used:  -14.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6554
   Biowin2 (Non-Linear Model)     :   0.2151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1128  (months      )
   Biowin4 (Primary Survey Model) :   3.3468  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0212
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4526
 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):  6.77E-011 Pa (5.08E-013 mm Hg)
  Log Koa (Koawin est  ): 20.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.43E+004 
       Octanol/air (Koa) model:  9.48E+007 
   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 = 104.7754 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.225 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    :  7.716E+004
      Log Koc:  4.887 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.204E+013  hours   (5.019E+011 days)
    Half-Life from Model Lake : 1.314E+014  hours   (5.475E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.90  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.12  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       0.000967        2.45         1000       
   Water     1.97            1.44e+003    1000       
   Soil      47              2.88e+003    1000       
   Sediment  51.1            1.3e+004     0          
     Persistence Time: 5.48e+003 hr


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