ChemSpider 2D Image | (-)-DPTA | C14H22O8

(-)-DPTA

  • Molecular FormulaC14H22O8
  • Average mass318.320 Da
  • Monoisotopic mass318.131470 Da
  • ChemSpider ID8080720

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(-)-DPTA
(-)-O,O'-Di-pivaloyl-L-tartaric acid
(2R,3R)-2,3-Bis(pivaloyloxy)succinic acid
(2R,3R)-2,3-Bis[(2,2-dimethylpropanoyl)oxy]bernsteinsäure [German] [ACD/IUPAC Name]
(2R,3R)-2,3-Bis[(2,2-dimethylpropanoyl)oxy]succinic acid [ACD/IUPAC Name]
65259-81-6 [RN]
76769-55-6 [RN]
Acide (2R,3R)-2,3-bis[(2,2-diméthylpropanoyl)oxy]succinique [French] [ACD/IUPAC Name]
Butanedioic acid, 2,3-bis(2,2-dimethyl-1-oxopropoxy)-, (2R,3R)- [ACD/Index Name]
DIPIVALOYL-D-TARTARIC ACID
More...

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

337889_ALDRICH [DBID]
43457_FLUKA [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 436.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.0±6.0 kJ/mol
Flash Point: 153.8±22.2 °C
Index of Refraction: 1.484
Molar Refractivity: 73.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): -2.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 256.7±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-007  (Modified Grain method)
    Subcooled liquid VP: 6.33E-006 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):  16.33
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.054E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -12.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7219
   Biowin2 (Non-Linear Model)     :   0.9889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0811  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3106  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8513
   Biowin6 (MITI Non-Linear Model):   0.7707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0757
 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):  0.000844 Pa (6.33E-006 mm Hg)
  Log Koa (Koawin est  ): 16.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00355 
       Octanol/air (Koa) model:  3.58E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.114 
       Mackay model           :  0.221 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7706 E-12 cm3/molecule-sec
      Half-Life =     1.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.03
      Log Koc:  1.399 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.783E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.501  years  
  Kb Half-Life at pH 7:      25.007  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  8.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.242E+011  hours   (5.175E+009 days)
    Half-Life from Model Lake : 1.355E+012  hours   (5.646E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       1.68e-007       33           1000       
   Water     16              360          1000       
   Soil      83              720          1000       
   Sediment  1.07            3.24e+003    0          
     Persistence Time: 789 hr

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