ChemSpider 2D Image | 5-(Benzyloxy)-3-[(benzyloxy)carbonyl]-3-hydroxy-5-oxopentanoic acid | C20H20O7

5-(Benzyloxy)-3-[(benzyloxy)carbonyl]-3-hydroxy-5-oxopentanoic acid

  • Molecular FormulaC20H20O7
  • Average mass372.369 Da
  • Monoisotopic mass372.120911 Da
  • ChemSpider ID3045745

More details:

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

1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2-bis(phenylmethyl) ester [ACD/Index Name]
5-(Benzyloxy)-3-[(benzyloxy)carbonyl]-3-hydroxy-5-oxopentanoic acid [ACD/IUPAC Name]
5-(Benzyloxy)-3-[(benzyloxy)carbonyl]-3-hydroxy-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-(benzyloxy)-3-[(benzyloxy)carbonyl]-3-hydroxy-5-oxopentanoïque [French] [ACD/IUPAC Name]
1,2-dibenzyl hydrogen citrate
184834-44-4 [RN]
5-(Benzyloxy)-3-((benzyloxy)carbonyl)-3-hydroxy-5-oxopentanoic acid
MFCD03273470

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

Density: 1.3±0.1 g/cm3
Boiling Point: 585.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 207.4±23.6 °C
Index of Refraction: 1.589
Molar Refractivity: 94.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 1.81
ACD/KOC (pH 5.5): 16.56
ACD/LogD (pH 7.4): -0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 110 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 281.1±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-012  (Modified Grain method)
    Subcooled liquid VP: 3.14E-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):  727.3
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  935.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.564E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -12.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0636
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8532  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0103  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6102
   Biowin6 (MITI Non-Linear Model):   0.5032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5517
 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):  4.19E-008 Pa (3.14E-010 mm Hg)
  Log Koa (Koawin est  ): 14.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  71.7 
       Octanol/air (Koa) model:  105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1011 E-12 cm3/molecule-sec
      Half-Life =     0.625 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.505 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.7
      Log Koc:  1.588 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.237E-002  L/mol-sec
  Kb Half-Life at pH 8:     247.788  days   
  Kb Half-Life at pH 7:       6.784  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.032E+011  hours   (8.467E+009 days)
    Half-Life from Model Lake : 2.217E+012  hours   (9.237E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.00039         15           1000       
   Water     22.9            360          1000       
   Soil      77              720          1000       
   Sediment  0.08            3.24e+003    0          
     Persistence Time: 708 hr

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