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Search term: 68527-74-2 (Found by approved synonym)
ChemSpider 2D Image | Vanillin propylene glycol acetal | C11H14O4

Vanillin propylene glycol acetal

  • Molecular FormulaC11H14O4
  • Average mass210.227 Da
  • Monoisotopic mass210.089203 Da
  • ChemSpider ID98406

More details:

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

271-279-6 [EINECS]
2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol [ACD/IUPAC Name]
2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol [German] [ACD/IUPAC Name]
2-Méthoxy-4-(4-méthyl-1,3-dioxolan-2-yl)phénol [French] [ACD/IUPAC Name]
68527-74-2 [RN]
Phenol, 2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)- [ACD/Index Name]
Vanillin propylene glycol acetal
[68527-74-2] [RN]
2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)-Phenol
2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol, 9CI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

J6C2S16A8K [DBID]
UNII:J6C2S16A8K [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: 333.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.9±3.0 kJ/mol
    Flash Point: 155.3±27.9 °C
    Index of Refraction: 1.529
    Molar Refractivity: 54.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.09
    ACD/LogD (pH 5.5): 1.23
    ACD/BCF (pH 5.5): 5.05
    ACD/KOC (pH 5.5): 110.85
    ACD/LogD (pH 7.4): 1.23
    ACD/BCF (pH 7.4): 5.03
    ACD/KOC (pH 7.4): 110.42
    Polar Surface Area: 48 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 42.8±3.0 dyne/cm
    Molar Volume: 177.4±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000209 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):  4549
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37448 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.475E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -9.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2005
   Biowin2 (Non-Linear Model)     :   0.0246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7155  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6418  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3970
   Biowin6 (MITI Non-Linear Model):   0.2354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0874
 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):  0.0279 Pa (0.000209 mm Hg)
  Log Koa (Koawin est  ): 10.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  0.00502 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00387 
       Mackay model           :  0.00854 
       Octanol/air (Koa) model:  0.287 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.6039 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.351 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00621 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.12
      Log Koc:  1.282 

 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 = 0.139 (BCF = 1.376)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.775E+007  hours   (2.406E+006 days)
    Half-Life from Model Lake :   6.3E+008  hours   (2.625E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000188        4.7          1000       
   Water     39.6            900          1000       
   Soil      60.3            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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