ChemSpider 2D Image | 2-Octyl-1,3-dioxan-5-yl 4-methoxybenzoate | C20H30O5

2-Octyl-1,3-dioxan-5-yl 4-methoxybenzoate

  • Molecular FormulaC20H30O5
  • Average mass350.449 Da
  • Monoisotopic mass350.209320 Da
  • ChemSpider ID4407671

More details:

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

2-Octyl-1,3-dioxan-5-yl 4-methoxybenzoate [ACD/IUPAC Name]
2-Octyl-1,3-dioxan-5-yl-4-methoxybenzoat [German] [ACD/IUPAC Name]
4-Méthoxybenzoate de 2-octyl-1,3-dioxan-5-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methoxy-, 2-octyl-1,3-dioxan-5-yl ester [ACD/Index Name]
(2-octyl-1,3-dioxan-5-yl) 4-methoxybenzoate
290840-06-1 [RN]
AC1NRD9T
AGN-PC-0LOZMO
AKOS001613327
MolPort-002-515-990
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 460.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 199.1±28.8 °C
    Index of Refraction: 1.510
    Molar Refractivity: 96.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 6.00
    ACD/LogD (pH 5.5): 5.60
    ACD/BCF (pH 5.5): 10621.82
    ACD/KOC (pH 5.5): 26518.11
    ACD/LogD (pH 7.4): 5.60
    ACD/BCF (pH 7.4): 10621.82
    ACD/KOC (pH 7.4): 26518.11
    Polar Surface Area: 54 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 40.9±5.0 dyne/cm
    Molar Volume: 322.7±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-007  (Modified Grain method)
    Subcooled liquid VP: 2.95E-006 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):  0.3043
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.96E-009  atm-m3/mole
   Group Method:   7.05E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.137E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -6.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3005
   Biowin2 (Non-Linear Model)     :   0.3418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7878  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8978  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6554
   Biowin6 (MITI Non-Linear Model):   0.4263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1663
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000393 Pa (2.95E-006 mm Hg)
  Log Koa (Koawin est  ): 11.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00763 
       Octanol/air (Koa) model:  0.0828 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.216 
       Mackay model           :  0.379 
       Octanol/air (Koa) model:  0.869 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.6720 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.226 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  439
      Log Koc:  2.642 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.979E-002  L/mol-sec
  Kb Half-Life at pH 8:     269.328  days   
  Kb Half-Life at pH 7:       7.374  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.182 (BCF = 152.2)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  7.96E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.377E+005  hours   (5737 days)
    Half-Life from Model Lake : 1.502E+006  hours   (6.26E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.105           4.45         1000       
   Water     14.1            360          1000       
   Soil      68.2            720          1000       
   Sediment  17.6            3.24e+003    0          
     Persistence Time: 778 hr

    Click to predict properties on the Chemicalize site


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