ChemSpider 2D Image | 2-BENZYL-1,3-DIOXOLANE | C10H12O2

2-BENZYL-1,3-DIOXOLANE

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID7281

More details:






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

1,3-Dioxolane, 2- (phenylmethyl)-
1,3-Dioxolane, 2-(phenylmethyl)- [ACD/Index Name]
101-49-5 [RN]
202-946-1 [EINECS]
2-Benzyl-1,3-dioxolan [German] [ACD/IUPAC Name]
2-Benzyl-1,3-dioxolane [French] [ACD/IUPAC Name]
2-BENZYL-1,3-DIOXOLANE [ACD/IUPAC Name]
[101-49-5]
1,3-Dioxolane, 2-benzyl-
1,3-Dioxolane,2-(phenylmethyl)-
More...

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

299421_ALDRICH [DBID]
AE-641/00672030 [DBID]
AI3-01932 [DBID]
AI3-1932 [DBID]
AI3-31161 [DBID]
BRN 0117974 [DBID]
BRN 1449572 [DBID]
NSC 25480 [DBID]
NSC 8078 [DBID]
NSC25480 [DBID]
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      1312 (estimated with error: 68) NIST Spectra mainlib_6089, replib_156520, replib_234362
      1276.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 101495; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
      1940 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 101495; Active phase: Carbowax 20M; Phase thickness: 0.45 um; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D.; Zarna, N., Temperature dependence of the retention index for perfumery compounds on two carbowax-20M glass capillary columns with different film thickness. 2, Rev. Roum. Chim., 44(7), 1999, 665-675.) NIST Spectra nist ri
      1910 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 101495; Active phase: Carbowax 20M; Phase thickness: 0.08 um; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D.; Zarna, N., Temperature dependence of the retention index for perfumery compounds on two carbowax-20M glass capillary columns with different film thickness. 2, Rev. Roum. Chim., 44(7), 1999, 665-675.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 244.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 107.8±0.0 °C
Index of Refraction: 1.532
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.26
ACD/KOC (pH 5.5): 256.22
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.26
ACD/KOC (pH 7.4): 256.22
Polar Surface Area: 18 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 149.1±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0341  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  117 @ 12 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1834
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2097.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-006  atm-m3/mole
   Group Method:   1.20E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.017E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -4.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1574
   Biowin2 (Non-Linear Model)     :   0.0218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7661  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5277  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2639
   Biowin6 (MITI Non-Linear Model):   0.1667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2598
 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):  4.4 Pa (0.033 mm Hg)
  Log Koa (Koawin est  ): 5.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E-007 
       Octanol/air (Koa) model:  1.66E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.46E-005 
       Mackay model           :  5.45E-005 
       Octanol/air (Koa) model:  1.33E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5533 E-12 cm3/molecule-sec
      Half-Life =     0.520 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.96E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.13
      Log Koc:  1.258 

 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 = 0.700 (BCF = 5.011)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      315.2  hours   (13.13 days)
    Half-Life from Model Lake :       3546  hours   (147.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.29            12.5         1000       
   Water     33.8            360          1000       
   Soil      64.8            720          1000       
   Sediment  0.1             3.24e+003    0          
     Persistence Time: 406 hr




                    

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