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ChemSpider 2D Image | 4-Methoxy-6-[(1E)-1-propen-1-yl]-1,3-benzodioxole | C11H12O3

4-Methoxy-6-[(1E)-1-propen-1-yl]-1,3-benzodioxole

  • Molecular FormulaC11H12O3
  • Average mass192.211 Da
  • Monoisotopic mass192.078644 Da
  • ChemSpider ID4941116
  • Double-bond stereo - Double-bond stereo


More details:






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

1,3-Benzodioxole, 4-methoxy-6-[(1E)-1-propen-1-yl]- [ACD/Index Name]
242-198-3 [EINECS]
4-Methoxy-6-[(1E)-1-propen-1-yl]-1,3-benzodioxol [German] [ACD/IUPAC Name]
4-Methoxy-6-[(1E)-1-propen-1-yl]-1,3-benzodioxole [ACD/IUPAC Name]
4-Méthoxy-6-[(1E)-1-propén-1-yl]-1,3-benzodioxole [French] [ACD/IUPAC Name]
(E)-4-methoxy-6-(propen-1-yl)-1,3-benzodioxole
1,3-Benzodioxole,4-methoxy-6-(1E)-1-propen-1-yl-
18312-21-5 [RN]
1-Methoxy-2,3-methylenedioxy-5-(1-propenyl)benzene
487-62-7 [RN]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 289.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 96.0±16.0 °C
Index of Refraction: 1.578
Molar Refractivity: 55.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.25
ACD/KOC (pH 5.5): 638.60
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.25
ACD/KOC (pH 7.4): 638.60
Polar Surface Area: 28 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 165.6±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00157  (Modified Grain method)
    Subcooled liquid VP: 0.00398 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):  54.19
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-007  atm-m3/mole
   Group Method:   2.94E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.328E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -4.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0518
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6000  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8018  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7754
   Biowin6 (MITI Non-Linear Model):   0.8201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7531
 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):  0.531 Pa (0.00398 mm Hg)
  Log Koa (Koawin est  ): 8.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65E-006 
       Octanol/air (Koa) model:  5.68E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000204 
       Mackay model           :  0.000452 
       Octanol/air (Koa) model:  0.00452 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.4214 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 260.0214 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.508 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.617 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000328 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  950.3
      Log Koc:  2.978 

 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 = 1.957 (BCF = 90.52)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  0.0294 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.442  hours
    Half-Life from Model Lake :        132  hours   (5.499 days)

 Removal In Wastewater Treatment:
    Total removal:              92.33  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     6.70  percent
    Total to Air:               85.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.616           0.812        1000       
   Water     50.2            900          1000       
   Soil      46              1.8e+003     1000       
   Sediment  3.23            8.1e+003     0          
     Persistence Time: 157 hr




                    

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