ChemSpider 2D Image | (R)-4-(tert-Butoxy)-2-(cyclopentylmethyl)-4-oxobutanoic acid | C14H24O4

(R)-4-(tert-Butoxy)-2-(cyclopentylmethyl)-4-oxobutanoic acid

  • Molecular FormulaC14H24O4
  • Average mass256.338 Da
  • Monoisotopic mass256.167450 Da
  • ChemSpider ID7992289
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-(Cyclopentylmethyl)-4-[(2-methyl-2-propanyl)oxy]-4-oxobutanoic acid [ACD/IUPAC Name]
(2R)-2-(Cyclopentylmethyl)-4-[(2-methyl-2-propanyl)oxy]-4-oxobutansäure [German] [ACD/IUPAC Name]
(R)-4-(tert-Butoxy)-2-(cyclopentylmethyl)-4-oxobutanoic acid
204637-77-4 [RN]
Acide (2R)-2-(cyclopentylméthyl)-4-[(2-méthyl-2-propanyl)oxy]-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, 2-(cyclopentylmethyl)-, 4-(1,1-dimethylethyl) ester, (2R)- [ACD/Index Name]
(2R)-4-(TERT-BUTOXY)-2-(CYCLOPENTYLMETHYL)-4-OXOBUTANOIC ACID
(R)-2-cyclopentyl-methyl-succinic acid 4-tert-butyl ester
MFCD24039000

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 374.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±6.0 kJ/mol
    Flash Point: 132.2±16.7 °C
    Index of Refraction: 1.478
    Molar Refractivity: 68.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 33.01
    ACD/KOC (pH 5.5): 213.52
    ACD/LogD (pH 7.4): 0.83
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.37
    Polar Surface Area: 64 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 39.3±3.0 dyne/cm
    Molar Volume: 240.4±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) =  4.17
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  347.32  (Adapted Stein & Brown method)
        Melting Pt (deg C):  110.76  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.19E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000153 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):  14.94
           log Kow used: 4.17 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  262.41 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.77E-009  atm-m3/mole
       Group Method:   7.92E-010  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  4.944E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.17  (KowWin est)
      Log Kaw used:  -6.399  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.569
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6884
       Biowin2 (Non-Linear Model)     :   0.9144
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9254  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9390  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6828
       Biowin6 (MITI Non-Linear Model):   0.6768
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0673
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.0204 Pa (0.000153 mm Hg)
      Log Koa (Koawin est  ): 10.569
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000147 
           Octanol/air (Koa) model:  0.0091 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00528 
           Mackay model           :  0.0116 
           Octanol/air (Koa) model:  0.421 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  10.9202 E-12 cm3/molecule-sec
          Half-Life =     0.979 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    11.754 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00846 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  92.09
          Log Koc:  1.964 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  6.428E-003  L/mol-sec
      Kb Half-Life at pH 8:       3.417  years  
      Kb Half-Life at pH 7:      34.166  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 4.17 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.92E-010 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 1.184E+006  hours   (4.932E+004 days)
        Half-Life from Model Lake : 1.291E+007  hours   (5.38E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              38.38  percent
        Total biodegradation:        0.39  percent
        Total sludge adsorption:    37.99  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       0.0134          23.5         1000       
       Water     15.5            360          1000       
       Soil      81.6            720          1000       
       Sediment  2.86            3.24e+003    0          
         Persistence Time: 800 hr
    
    
    
    
                        

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