ChemSpider 2D Image | 5-Ethoxy-6-(4-methoxybenzyl)-1,3-benzodioxole | C17H18O4

5-Ethoxy-6-(4-methoxybenzyl)-1,3-benzodioxole

  • Molecular FormulaC17H18O4
  • Average mass286.322 Da
  • Monoisotopic mass286.120514 Da
  • ChemSpider ID90875

More details:

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

1,3-Benzodioxole, 5-ethoxy-6-((4-methoxyphenyl)methyl)-
1,3-Benzodioxole, 5-ethoxy-6-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
5-ethoxy-6-((4-methoxyphenyl)methyl)-1,3-benzodioxole
5-Ethoxy-6-(4-methoxybenzyl)-1,3-benzodioxol [German] [ACD/IUPAC Name]
5-Ethoxy-6-(4-methoxybenzyl)-1,3-benzodioxole [ACD/IUPAC Name]
5-Éthoxy-6-(4-méthoxybenzyl)-1,3-benzodioxole [French] [ACD/IUPAC Name]
5-Ethoxy-6-(4-methoxy-benzyl)-benzo[1,3]dioxole
5-Ethoxy-6-(4-methoxybenzyl)benzo[d][1,3]dioxole
5-ETHOXY-6-(4-METHOXYPHENYLMETHYL)-1,3-BENZODIOXOLE
71712-08-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-53024 [DBID]
AIDS129036 [DBID]
AIDS-129036 [DBID]
J 2581 [DBID]
J-2581 [DBID]
NSC 321584 [DBID]
NSC321584 [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: 397.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 134.0±33.3 °C
Index of Refraction: 1.566
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 803.68
ACD/KOC (pH 5.5): 4178.88
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 803.68
ACD/KOC (pH 7.4): 4178.88
Polar Surface Area: 37 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 244.5±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-006  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  1.345
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028189 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-009  atm-m3/mole
   Group Method:   1.12E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.053E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -6.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1935
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7048
   Biowin6 (MITI Non-Linear Model):   0.7009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6006
 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):  0.00221 Pa (1.66E-005 mm Hg)
  Log Koa (Koawin est  ): 11.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0467 
       Mackay model           :  0.0978 
       Octanol/air (Koa) model:  0.909 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.1248 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0722 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.486E+004
      Log Koc:  4.812 

 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 = 2.942 (BCF = 875.7)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.00112 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.611  hours
    Half-Life from Model Lake :      170.4  hours   (7.099 days)

 Removal In Wastewater Treatment:
    Total removal:              73.20  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    61.98  percent
    Total to Air:               10.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0846          1.22         1000       
   Water     8.24            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  10.4            8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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