ChemSpider 2D Image | cis-5-Methoxy-2-phenyl-1,3-dioxane | C11H14O3

cis-5-Methoxy-2-phenyl-1,3-dioxane

  • Molecular FormulaC11H14O3
  • Average mass194.227 Da
  • Monoisotopic mass194.094299 Da
  • ChemSpider ID10316482

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1,3-Dioxane, 5-methoxy-2-phenyl-, cis- [ACD/Index Name]
cis-5-Methoxy-2-phenyl-1,3-dioxan [German] [ACD/IUPAC Name]
cis-5-Methoxy-2-phenyl-1,3-dioxane [ACD/IUPAC Name]
cis-5-Méthoxy-2-phényl-1,3-dioxane [French] [ACD/IUPAC Name]
(2s,5s)-5-methoxy-2-phenyl-1,3-dioxane
26310-31-6 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 287.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 95.3±23.2 °C
Index of Refraction: 1.523
Molar Refractivity: 53.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.34
ACD/KOC (pH 5.5): 446.56
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.34
ACD/KOC (pH 7.4): 446.56
Polar Surface Area: 28 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 38.1±5.0 dyne/cm
Molar Volume: 173.6±5.0 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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00418  (Modified Grain method)
    Subcooled liquid VP: 0.00661 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):  6826
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.565E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -5.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2589
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7659  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2224
   Biowin6 (MITI Non-Linear Model):   0.1018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4417
 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):  0.881 Pa (0.00661 mm Hg)
  Log Koa (Koawin est  ): 6.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E-006 
       Octanol/air (Koa) model:  2.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000123 
       Mackay model           :  0.000272 
       Octanol/air (Koa) model:  0.000164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.4752 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.886 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000198 (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: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.914E+004  hours   (1214 days)
    Half-Life from Model Lake :  3.18E+005  hours   (1.325E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.34            5.77         1000       
   Water     38.9            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0776          3.24e+003    0          
     Persistence Time: 462 hr

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