ChemSpider 2D Image | NSC 89869 | C6H10O3

NSC 89869

  • Molecular FormulaC6H10O3
  • Average mass130.142 Da
  • Monoisotopic mass130.062988 Da
  • ChemSpider ID227955

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(+)-2,2-Dimethyl-1,3-dioxolane-4-carboxaldehyde
(4R)-2,2-Dimethyl-1,3-dioxolan-4-carbaldehyd [German] [ACD/IUPAC Name]
(4R)-2,2-Dimethyl-1,3-dioxolane-4-carbaldehyde [ACD/IUPAC Name]
(4R)-2,2-Diméthyl-1,3-dioxolane-4-carbaldéhyde [French] [ACD/IUPAC Name]
(R )-2,2-Dimethyl-[1,3]dioxolane-4-carbaldehyde
(R)-(+)-2,2-Dimethyl-1,3-dioxolane-4-carboxaldehyde
(R)-(+)-Glyceraldehyde acetonide
(R)-glyceraldehyde acetonide
(R)-Isopropylideneglyceraldehyde
1,3-Dioxolane-4-carboxaldehyde, 2,2-dimethyl-, (4R)- [ACD/Index Name]
More...

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

454486_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC89869 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 166.8±25.0 °C at 760 mmHg
    Vapour Pressure: 1.8±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.3±3.0 kJ/mol
    Flash Point: 44.6±9.6 °C
    Index of Refraction: 1.481
    Molar Refractivity: 33.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.28
    ACD/LogD (pH 5.5): 0.46
    ACD/BCF (pH 5.5): 1.32
    ACD/KOC (pH 5.5): 42.55
    ACD/LogD (pH 7.4): 0.46
    ACD/BCF (pH 7.4): 1.32
    ACD/KOC (pH 7.4): 42.55
    Polar Surface Area: 36 Å2
    Polarizability: 13.1±0.5 10-24cm3
    Surface Tension: 37.9±3.0 dyne/cm
    Molar Volume: 115.8±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  177.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8731
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2482e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.138E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -4.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0916
   Biowin2 (Non-Linear Model)     :   0.4401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7044  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8399
   Biowin6 (MITI Non-Linear Model):   0.8633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1298
 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):  132 Pa (0.988 mm Hg)
  Log Koa (Koawin est  ): 6.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E-008 
       Octanol/air (Koa) model:  3.72E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.23E-007 
       Mackay model           :  1.82E-006 
       Octanol/air (Koa) model:  2.97E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.9194 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.991 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.32E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.221 (BCF = 1.665)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2610  hours   (108.8 days)
    Half-Life from Model Lake : 2.857E+004  hours   (1190 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.413           5.98         1000       
   Water     45.8            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 650 hr

    Click to predict properties on the Chemicalize site


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