ChemSpider 2D Image | 4-Methyl-2-(4-methylphenyl)-1,3-dioxolane | C11H14O2

4-Methyl-2-(4-methylphenyl)-1,3-dioxolane

  • Molecular FormulaC11H14O2
  • Average mass178.228 Da
  • Monoisotopic mass178.099380 Da
  • ChemSpider ID84838

More details:






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

1,3-Dioxolane, 4-methyl-2-(4-methylphenyl)- [ACD/Index Name]
261-183-2 [EINECS]
4-Methyl-​2-(p-tolyl)​-1,3-diox​olane
4-Methyl-2-(4-methylphenyl)-1,3-dioxolan [German] [ACD/IUPAC Name]
4-Methyl-2-(4-methylphenyl)-1,3-dioxolane [ACD/IUPAC Name]
4-Méthyl-2-(4-méthylphényl)-1,3-dioxolane [French] [ACD/IUPAC Name]
4-METHYLBENZALDEHYDE PROPYLENEGLYCOL ACETAL
58244-29-4 [RN]
p-Tolylaldehyde propylene glycol acetal
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SV04J39R3G [DBID]
UNII:SV04J39R3G [DBID]
AI3-31192 [DBID]
NSC26398 [DBID]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1376 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; End time: 60 min; Start time: 5 min; CAS no: 58244294; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Yu, T.-H.; Wu, C.-M.; Ho, C.-T., Volatile compounds generated from the thermal interaction of glucose and alliin or deoxyalliin in propylene glycol, Food Chem., 51, 1994, 281-286.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 264.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 118.0±20.1 °C
Index of Refraction: 1.508
Molar Refractivity: 51.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 62.43
ACD/KOC (pH 5.5): 671.02
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 62.43
ACD/KOC (pH 7.4): 671.02
Polar Surface Area: 18 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 171.3±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0133  (Modified Grain method)
    Subcooled liquid VP: 0.0175 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):  619.7
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  708.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.033E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -3.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0226
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7131  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5026  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2820
   Biowin6 (MITI Non-Linear Model):   0.1601
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5590
 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):  2.33 Pa (0.0175 mm Hg)
  Log Koa (Koawin est  ): 6.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-006 
       Octanol/air (Koa) model:  4.44E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.64E-005 
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  3.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7737 E-12 cm3/molecule-sec
      Half-Life =     0.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.181 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.46E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.32
      Log Koc:  1.420 

 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 = 1.065 (BCF = 11.61)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      297.4  hours   (12.39 days)
    Half-Life from Model Lake :       3357  hours   (139.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.77  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.519           10.4         1000       
   Water     25.9            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.149           8.1e+003     0          
     Persistence Time: 877 hr




                    

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