ChemSpider 2D Image | 2-Benzyl-1,3-dioxan-5-ol | C11H14O3

2-Benzyl-1,3-dioxan-5-ol

  • Molecular FormulaC11H14O3
  • Average mass194.227 Da
  • Monoisotopic mass194.094299 Da
  • ChemSpider ID70841

More details:

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

1,3-Dioxan-5-ol, 2-(phenylmethyl)- [ACD/Index Name]
2-(Phenylmethyl)-1,3-dioxan-5-ol
225-249-4 [EINECS]
2-Benzyl-1,3-dioxan-5-ol [ACD/IUPAC Name]
2-Benzyl-1,3-dioxan-5-ol [German] [ACD/IUPAC Name]
2-Benzyl-1,3-dioxan-5-ol [French] [ACD/IUPAC Name]
4740-79-8 [RN]
7291986 [Beilstein]
T6O COTJ B1R& EQ [WLN]
1,3-hyacinth acetal
More...

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

FEMA No. 2877 [DBID]
SC0BU1F8LI [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: 337.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 158.0±23.7 °C
Index of Refraction: 1.553
Molar Refractivity: 52.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.71
ACD/KOC (pH 5.5): 121.06
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.71
ACD/KOC (pH 7.4): 121.06
Polar Surface Area: 39 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 163.8±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-005  (Modified Grain method)
    Subcooled liquid VP: 6.02E-005 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):  3.326e+004
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-010  atm-m3/mole
   Group Method:   3.22E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.506E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -8.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3018
   Biowin2 (Non-Linear Model)     :   0.0425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8597  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6138  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3481
   Biowin6 (MITI Non-Linear Model):   0.1678
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0875
 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):  0.00803 Pa (6.02E-005 mm Hg)
  Log Koa (Koawin est  ): 9.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000374 
       Octanol/air (Koa) model:  0.000305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0133 
       Mackay model           :  0.029 
       Octanol/air (Koa) model:  0.0238 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.8940 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0212 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.034E+006  hours   (2.931E+005 days)
    Half-Life from Model Lake : 7.674E+007  hours   (3.197E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00268         7.57         1000       
   Water     36.2            360          1000       
   Soil      63.7            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 597 hr

Click to predict properties on the Chemicalize site


Advertisement