ChemSpider 2D Image | (4R)-4-Phenyl-1,3-dioxane | C10H12O2

(4R)-4-Phenyl-1,3-dioxane

  • Molecular FormulaC10H12O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5323085
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(4R)-4-Phenyl-1,3-dioxan [German] [ACD/IUPAC Name]
(4R)-4-Phenyl-1,3-dioxane [ACD/IUPAC Name]
(4R)-4-Phényl-1,3-dioxane [French] [ACD/IUPAC Name]
1,3-Dioxane, 4-phenyl-, (4R)- [ACD/Index Name]
107796-29-2 [RN]
R-(+)-4-PHENYL-1,3-DIOXANE
(R)-(+)-4-PHENYL-1,3-DIOXANE

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

ZINC00388145 [DBID]

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

No predicted properties have been calculated for this compound.

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):  247.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.032  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  247 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) =  3372.3 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.770E-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)         :   0.1027
   Biowin2 (Non-Linear Model)     :   0.0123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8410  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3171
   Biowin6 (MITI Non-Linear Model):   0.2981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2643
 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):  4.13 Pa (0.031 mm Hg)
  Log Koa (Koawin est  ): 5.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E-007 
       Octanol/air (Koa) model:  1.66E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.62E-005 
       Mackay model           :  5.81E-005 
       Octanol/air (Koa) model:  1.33E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6289 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.817 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.21E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.51
      Log Koc:  1.267 

 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       0.856           7.63         1000       
   Water     34              360          1000       
   Soil      65              720          1000       
   Sediment  0.101           3.24e+003    0          
     Persistence Time: 403 hr




                    

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