ChemSpider 2D Image | 2-Methyl-2-propanyl 3,5-dideoxy-2,4-O-isopropylidenehexuronate | C13H22O5

2-Methyl-2-propanyl 3,5-dideoxy-2,4-O-isopropylidenehexuronate

  • Molecular FormulaC13H22O5
  • Average mass258.311 Da
  • Monoisotopic mass258.146729 Da
  • ChemSpider ID10660083

More details:

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

2-Methyl-2-propanyl 3,5-dideoxy-2,4-O-isopropylidenehexuronate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3,5-didesoxy-2,4-O-isopropylidenhexuronat [German] [ACD/IUPAC Name]
3,5-Didésoxy-2,4-O-isopropylidènehexuronate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Hexuronic acid, 3,5-dideoxy-2,4-O-(1-methylethylidene)-, 1,1-dimethylethyl ester [ACD/Index Name]
1,1-Dimethylethyl 6-formyl-2,2-dimethyl-1,3-dioxane-4-acetate
1044518-75-3 [RN]
124752-23-4 [RN]
125517-63-7 [RN]
MFCD02093270 [MDL number]
tert-Butyl (4R-cis)-6-formaldehydel-2,2-dimethyl-1,3-dioxane-4-acetate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 320.3±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 140.6±13.1 °C
Index of Refraction: 1.470
Molar Refractivity: 67.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.92
ACD/KOC (pH 5.5): 205.09
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.92
ACD/KOC (pH 7.4): 205.09
Polar Surface Area: 62 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 240.7±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000192  (Modified Grain method)
    Subcooled liquid VP: 0.000802 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):  409.9
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9700.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.592E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -6.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0208
   Biowin2 (Non-Linear Model)     :   0.5733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3493  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9330
   Biowin6 (MITI Non-Linear Model):   0.7935
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4654
 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):  0.107 Pa (0.000802 mm Hg)
  Log Koa (Koawin est  ): 8.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-005 
       Octanol/air (Koa) model:  0.000244 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00101 
       Mackay model           :  0.00224 
       Octanol/air (Koa) model:  0.0191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.8708 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.297 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00163 (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]:
  Total Kb for pH > 8 at 25 deg C :  2.976E-002  L/mol-sec
  Kb Half-Life at pH 8:     269.515  days   
  Kb Half-Life at pH 7:       7.379  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.846 (BCF = 7.018)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.734E+005  hours   (1.556E+004 days)
    Half-Life from Model Lake : 4.074E+006  hours   (1.697E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.022           4.59         1000       
   Water     23.5            900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  0.0918          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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