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, version: 14.00

    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

    Click to predict properties on the Chemicalize site


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