ChemSpider 2D Image | (2R)-2-[1,3-Bis(benzyloxy)-1,3-dioxo-2-propanyl]-4-methylpentanoic acid | C23H26O6

(2R)-2-[1,3-Bis(benzyloxy)-1,3-dioxo-2-propanyl]-4-methylpentanoic acid

  • Molecular FormulaC23H26O6
  • Average mass398.449 Da
  • Monoisotopic mass398.172943 Da
  • ChemSpider ID9200907

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-[1,3-Bis(benzyloxy)-1,3-dioxo-2-propanyl]-4-methylpentanoic acid [ACD/IUPAC Name]
(2R)-2-[1,3-Bis(benzyloxy)-1,3-dioxo-2-propanyl]-4-methylpentansäure [German] [ACD/IUPAC Name]
1,1,2-Pentanetricarboxylic acid, 4-methyl-, 1,1-bis(phenylmethyl) ester, (2R)- [ACD/Index Name]
1,1,2-Pentanetricarboxylic acid, 4-methyl-, 1,1-bis(phenylmethyl) ester, (R)-
155947-71-0 [RN]
Acide (2R)-2-[1,3-bis(benzyloxy)-1,3-dioxo-2-propanyl]-4-méthylpentanoïque [French] [ACD/IUPAC Name]
(2R)-2-[1,3-BIS(BENZYLOXY)-1,3-DIOXOPROPAN-2-YL]-4-METHYLPENTANOIC ACID
(r)-2-(1,3-bis(benzyloxy)-1,3-dioxopropan-2-yl)-4-methylpentanoic acid
CS-14847
MFCD20260323

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 545.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 183.6±23.6 °C
    Index of Refraction: 1.553
    Molar Refractivity: 107.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 5.18
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 30.97
    ACD/KOC (pH 5.5): 141.49
    ACD/LogD (pH 7.4): 1.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.84
    Polar Surface Area: 90 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 334.2±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-009  (Modified Grain method)
    Subcooled liquid VP: 7.06E-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):  0.5964
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80199 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.363E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -11.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2351
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0077  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1261  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2644
   Biowin6 (MITI Non-Linear Model):   0.1383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2032
 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):  9.41E-006 Pa (7.06E-008 mm Hg)
  Log Koa (Koawin est  ): 16.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.319 
       Octanol/air (Koa) model:  4.75E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7633 E-12 cm3/molecule-sec
      Half-Life =     0.541 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.494 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4311
      Log Koc:  3.635 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.176E-004  L/mol-sec
  Kb Half-Life at pH 8:     100.916  years  
  Kb Half-Life at pH 7:    1009.165  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  8.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.401E+010  hours   (5.839E+008 days)
    Half-Life from Model Lake : 1.529E+011  hours   (6.37E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       2.18e-005       13           1000       
   Water     13.6            360          1000       
   Soil      75.8            720          1000       
   Sediment  10.5            3.24e+003    0          
     Persistence Time: 867 hr

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