ChemSpider 2D Image | (R)-2-((1,3-Dioxoisoindolin-2-yl)oxy)-4-methylpentanoic acid | C14H15NO5

(R)-2-((1,3-Dioxoisoindolin-2-yl)oxy)-4-methylpentanoic acid

  • Molecular FormulaC14H15NO5
  • Average mass277.273 Da
  • Monoisotopic mass277.095032 Da
  • ChemSpider ID8668168
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)oxy]-4-methylpentanoic acid [ACD/IUPAC Name]
(2R)-2-[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)oxy]-4-methylpentansäure [German] [ACD/IUPAC Name]
(R)-2-((1,3-Dioxoisoindolin-2-yl)oxy)-4-methylpentanoic acid
310404-45-6 [RN]
Acide (2R)-2-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)oxy]-4-méthylpentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 2-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)oxy]-4-methyl-, (2R)- [ACD/Index Name]
(2R)-2-[(1,3-DIHYDRO-1,3-DIOXO-2H-ISOINDOL-2-YL)OXY]-4-METHYL-PENTANOIC ACID
(r)-2-(1,3-dioxoisoindolin-2-yloxy)-4-methylpentanoic acid
(R)-4-methyl-2-phthalimidooxypentanoic acid
CS-13969
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 445.0±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 222.9±29.3 °C
    Index of Refraction: 1.591
    Molar Refractivity: 69.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): -0.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.34
    ACD/LogD (pH 7.4): -1.69
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 84 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 59.3±5.0 dyne/cm
    Molar Volume: 204.7±5.0 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) =  2.04
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  498.77  (Adapted Stein & Brown method)
        Melting Pt (deg C):  212.03  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.03E-010  (Modified Grain method)
        Subcooled liquid VP: 2.95E-008 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):  303.6
           log Kow used: 2.04 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  291.54 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.07E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.641E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.04  (KowWin est)
      Log Kaw used:  -10.359  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.399
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6882
       Biowin2 (Non-Linear Model)     :   0.4291
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9510  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8333  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0502
       Biowin6 (MITI Non-Linear Model):   0.0267
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1763
     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):  3.93E-006 Pa (2.95E-008 mm Hg)
      Log Koa (Koawin est  ): 12.399
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.763 
           Octanol/air (Koa) model:  0.615 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.965 
           Mackay model           :  0.984 
           Octanol/air (Koa) model:  0.98 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  20.7252 E-12 cm3/molecule-sec
          Half-Life =     0.516 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.193 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  30.03
          Log Koc:  1.478 
    
     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: 2.04 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.111E+008  hours   (3.796E+007 days)
        Half-Life from Model Lake :  9.94E+009  hours   (4.142E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.28  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.19  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       0.000878        12.4         1000       
       Water     22.4            360          1000       
       Soil      77.5            720          1000       
       Sediment  0.0825          3.24e+003    0          
         Persistence Time: 714 hr
    
    
    
    
                        

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