ChemSpider 2D Image | (R)-(-)-2,2-Dimethyl-5-Oxo-1,3-Dioxolane-4-Acetic Acid | C7H10O5

(R)-(-)-2,2-Dimethyl-5-Oxo-1,3-Dioxolane-4-Acetic Acid

  • Molecular FormulaC7H10O5
  • Average mass174.151 Da
  • Monoisotopic mass174.052826 Da
  • ChemSpider ID9020254

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-(-)-2,2-Dimethyl-5-Oxo-1,3-Dioxolane-4-Acetic Acid
(R)-2-(2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl)acetic acid
[(4R)-2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl]acetic Acid [ACD/IUPAC Name]
[(4R)-2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl]essigsäure [German] [ACD/IUPAC Name]
1,3-Dioxolane-4-acetic acid, 2,2-dimethyl-5-oxo-, (4R)- [ACD/Index Name]
113278-68-5 [RN]
Acide [(4R)-2,2-diméthyl-5-oxo-1,3-dioxolan-4-yl]acétique [French] [ACD/IUPAC Name]
(R)-(−)-2,2-Dimethyl-5-oxo-1,3-dioxolane-4-acetic acid
(R)-(-)-2,2-DIMETHYL-5-OXO-1,3-DIOXOLANE-4-ACETICACID
[(4R)-2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl]aceticAcid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00211272 [DBID]
460028_ALDRICH [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 341.4±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 64.3±6.0 kJ/mol
Flash Point: 143.7±14.4 °C
Index of Refraction: 1.455
Molar Refractivity: 37.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.83
ACD/LogD (pH 5.5): -2.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 137.9±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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000349 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):  6.722e+004
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7751e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.171E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -8.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3802
   Biowin2 (Non-Linear Model)     :   0.5264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0983  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0478  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8507
   Biowin6 (MITI Non-Linear Model):   0.8468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5095
 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):  0.0465 Pa (0.000349 mm Hg)
  Log Koa (Koawin est  ): 8.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.45E-005 
       Octanol/air (Koa) model:  0.000175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00232 
       Mackay model           :  0.00513 
       Octanol/air (Koa) model:  0.0138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2215 E-12 cm3/molecule-sec
      Half-Life =     2.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00373 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  8.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.198E+006  hours   (3.833E+005 days)
    Half-Life from Model Lake : 1.003E+008  hours   (4.181E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00196         49.2         1000       
   Water     37.7            360          1000       
   Soil      62.2            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 587 hr

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