ChemSpider 2D Image | 5-{[(3E)-9-Ethoxy-5,9-dimethyl-3-decen-1-yl]oxy}-1,3-benzodioxole | C21H32O4

5-{[(3E)-9-Ethoxy-5,9-dimethyl-3-decen-1-yl]oxy}-1,3-benzodioxole

  • Molecular FormulaC21H32O4
  • Average mass348.476 Da
  • Monoisotopic mass348.230072 Da
  • ChemSpider ID4943214

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Benzodioxole, 5-((9-ethoxy-5,9-dimethyl-3-decenyl)oxy)-, (±)-
1,3-Benzodioxole, 5-[[(3E)-9-ethoxy-5,9-dimethyl-3-decen-1-yl]oxy]- [ACD/Index Name]
5-{[(3E)-9-Ethoxy-5,9-dimethyl-3-decen-1-yl]oxy}-1,3-benzodioxol [German] [ACD/IUPAC Name]
5-{[(3E)-9-Ethoxy-5,9-dimethyl-3-decen-1-yl]oxy}-1,3-benzodioxole [ACD/IUPAC Name]
5-{[(3E)-9-Éthoxy-5,9-diméthyl-3-décén-1-yl]oxy}-1,3-benzodioxole [French] [ACD/IUPAC Name]
5-{[(3E)-9-ETHOXY-5,9-DIMETHYLDEC-3-EN-1-YL]OXY}-2H-1,3-BENZODIOXOLE
97613-69-9 [RN]
9-Ethoxy-5,9-dimethyl-1-((3,4-methylenedioxy)phenoxy)-3-decene
Edmmdpd

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

Density: 1.0±0.1 g/cm3
Boiling Point: 437.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 102.0±35.6 °C
Index of Refraction: 1.507
Molar Refractivity: 101.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 5.83
ACD/BCF (pH 5.5): 15858.90
ACD/KOC (pH 5.5): 35329.94
ACD/LogD (pH 7.4): 5.83
ACD/BCF (pH 7.4): 15858.90
ACD/KOC (pH 7.4): 35329.94
Polar Surface Area: 37 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 339.6±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-006  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  0.6266
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.208 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.513E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -3.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9917
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1823  (months      )
   Biowin4 (Primary Survey Model) :   3.1526  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0470
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3430
 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):  0.00263 Pa (1.97E-005 mm Hg)
  Log Koa (Koawin est  ): 7.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00114 
       Octanol/air (Koa) model:  1.45E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0396 
       Mackay model           :  0.0837 
       Octanol/air (Koa) model:  0.00116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 398.1607 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 405.7607 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   19.342 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   18.979 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.424999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    28.424999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    77.024 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    58.056 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0617 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.61
      Log Koc:  1.729 

 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 = 2.910 (BCF = 813.5)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      55.75  hours   (2.323 days)
    Half-Life from Model Lake :      764.7  hours   (31.86 days)

 Removal In Wastewater Treatment:
    Total removal:              65.71  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.77  percent
    Total to Air:                0.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0122          0.429        1000       
   Water     10.1            1.44e+003    1000       
   Soil      74.4            2.88e+003    1000       
   Sediment  15.5            1.3e+004     0          
     Persistence Time: 1.86e+003 hr

Click to predict properties on the Chemicalize site


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