ChemSpider 2D Image | 2-Benzyl-4-methyl-1,3-dioxolane | C11H14O2

2-Benzyl-4-methyl-1,3-dioxolane

  • Molecular FormulaC11H14O2
  • Average mass178.228 Da
  • Monoisotopic mass178.099380 Da
  • ChemSpider ID86326

More details:






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

1,3-Dioxolane, 4-methyl-2-(phenylmethyl)- [ACD/Index Name]
226-783-0 [EINECS]
2-Benzyl-4-methyl-1,3-dioxolan [German] [ACD/IUPAC Name]
2-Benzyl-4-methyl-1,3-dioxolane [ACD/IUPAC Name]
2-Benzyl-4-méthyl-1,3-dioxolane [French] [ACD/IUPAC Name]
4-Methyl-2-(phenylmethyl)-1,3-dioxolane
5468-05-3 [RN]
Phenylacetaldehyde propylene-1,2-glycol acetal
T5O COTJ B1R& D1 [WLN]
More...

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

U5F4U3WMGD [DBID]
UNII:U5F4U3WMGD [DBID]
NSC 25477 [DBID]
NSC25477 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 253.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 110.1±16.0 °C
Index of Refraction: 1.514
Molar Refractivity: 50.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 23.89
ACD/KOC (pH 5.5): 337.39
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 23.89
ACD/KOC (pH 7.4): 337.39
Polar Surface Area: 18 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 169.1±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0152  (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):  692.1
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  689.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-006  atm-m3/mole
   Group Method:   2.81E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.150E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -3.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1507
   Biowin2 (Non-Linear Model)     :   0.0179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7351  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5075  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2153
   Biowin6 (MITI Non-Linear Model):   0.0862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1799
 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  ): 6.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-006 
       Octanol/air (Koa) model:  3.29E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.64E-005 
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  2.63E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5513 E-12 cm3/molecule-sec
      Half-Life =     0.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.023 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    :  29.36
      Log Koc:  1.468 

 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 = 1.021 (BCF = 10.51)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      247.9  hours   (10.33 days)
    Half-Life from Model Lake :       2817  hours   (117.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.522           10           1000       
   Water     26.7            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 859 hr




                    

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