ChemSpider 2D Image | (2R,3R)-2-[(2,6-Diisopropoxybenzoyl)oxy]-3-hydroxysuccinic acid | C17H22O9

(2R,3R)-2-[(2,6-Diisopropoxybenzoyl)oxy]-3-hydroxysuccinic acid

  • Molecular FormulaC17H22O9
  • Average mass370.351 Da
  • Monoisotopic mass370.126373 Da
  • ChemSpider ID9145896

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3R)-2-[(2,6-Diisopropoxybenzoyl)oxy]-3-hydroxybernsteinsäure [German] [ACD/IUPAC Name]
(2R,3R)-2-[(2,6-Diisopropoxybenzoyl)oxy]-3-hydroxysuccinic acid [ACD/IUPAC Name]
Acide (2R,3R)-2-[(2,6-diisopropoxybenzoyl)oxy]-3-hydroxysuccinique [French] [ACD/IUPAC Name]
Butanedioic acid, 2-[[2,6-bis(1-methylethoxy)benzoyl]oxy]-3-hydroxy-, (2R,3R)- [ACD/Index Name]
(2R,3R)-2-[2,6-bis(propan-2-yloxy)benzoyloxy]-3-hydroxybutanedioic acid
131703-53-2 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 575.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 205.0±23.6 °C
Index of Refraction: 1.545
Molar Refractivity: 88.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): -2.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 140 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 279.1±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-013  (Modified Grain method)
    Subcooled liquid VP: 5.32E-011 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):  216.6
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.629E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -14.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3133
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2939  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5972  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6916
   Biowin6 (MITI Non-Linear Model):   0.5592
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6023
 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):  7.09E-009 Pa (5.32E-011 mm Hg)
  Log Koa (Koawin est  ): 17.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  423 
       Octanol/air (Koa) model:  8.18E+004 
   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 = 234.6443 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 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    :  14.43
      Log Koc:  1.159 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.682E+013  hours   (1.534E+012 days)
    Half-Life from Model Lake : 4.017E+014  hours   (1.674E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       2.21e-005       1.09         1000       
   Water     19.5            208          1000       
   Soil      80.3            416          1000       
   Sediment  0.137           1.87e+003    0          
     Persistence Time: 458 hr

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