ChemSpider 2D Image | (3R)-3-(4-Chlorophenyl)-4-[(1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-prolyl)amino]butanoic acid | C20H27ClN2O5

(3R)-3-(4-Chlorophenyl)-4-[(1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-prolyl)amino]butanoic acid

  • Molecular FormulaC20H27ClN2O5
  • Average mass410.892 Da
  • Monoisotopic mass410.160858 Da
  • ChemSpider ID10095886

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R)-3-(4-Chlorophenyl)-4-[(1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-prolyl)amino]butanoic acid [ACD/IUPAC Name]
(3R)-3-(4-Chlorphenyl)-4-[(1-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-prolyl)amino]butansäure [German] [ACD/IUPAC Name]
1-Pyrrolidinecarboxylic acid, 2-[[[(2R)-3-carboxy-2-(4-chlorophenyl)propyl]amino]carbonyl]-, 1-(1,1-dimethylethyl) ester, (2S)- [ACD/Index Name]
Acide (3R)-3-(4-chlorophényl)-4-[(1-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-prolyl)amino]butanoïque [French] [ACD/IUPAC Name]
(3R)-3-(4-chlorophenyl)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
(3R)-4-{[1-(tert-butoxycarbonyl)-L-prolyl]amino}-3-(4-chlorophenyl)butanoic acid
1173685-19-2 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 619.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.5±3.0 kJ/mol
    Flash Point: 328.3±31.5 °C
    Index of Refraction: 1.557
    Molar Refractivity: 104.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.65
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 6.77
    ACD/KOC (pH 5.5): 64.57
    ACD/LogD (pH 7.4): -0.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.03
    Polar Surface Area: 96 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 324.6±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-012  (Modified Grain method)
    Subcooled liquid VP: 8.07E-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):  2.633
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  175.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.721E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -12.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6026
   Biowin2 (Non-Linear Model)     :   0.1619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0612  (months      )
   Biowin4 (Primary Survey Model) :   3.6522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0226
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2519
 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):  1.08E-007 Pa (8.07E-010 mm Hg)
  Log Koa (Koawin est  ): 16.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.9 
       Octanol/air (Koa) model:  6.78E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.2557 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.445 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    :  4074
      Log Koc:  3.610 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.399E-018  L/mol-sec
  Kb Half-Life at pH 8: 1.570E+016  years  
  Kb Half-Life at pH 7: 1.570E+017  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.135E+011  hours   (1.723E+010 days)
    Half-Life from Model Lake : 4.511E+012  hours   (1.88E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       2.44e-005       6.89         1000       
   Water     9.18            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.811           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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