ChemSpider 2D Image | nothoapiole | C13H16O5

nothoapiole

  • Molecular FormulaC13H16O5
  • Average mass252.263 Da
  • Monoisotopic mass252.099777 Da
  • ChemSpider ID161286

More details:



Featured data source



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

1,3-Benzodioxole, 4,5,7-trimethoxy-6-(2-propen-1-yl)- [ACD/Index Name]
5-Allyl-4,6,7-trimethoxy-1,3-benzodioxol [German] [ACD/IUPAC Name]
5-Allyl-4,6,7-trimethoxy-1,3-benzodioxole [ACD/IUPAC Name]
5-Allyl-4,6,7-triméthoxy-1,3-benzodioxole [French] [ACD/IUPAC Name]
nothoapiole
1,3-BENZODIOXOLE,4,5,7-TRIMETHOXY-6-(2-PROPEN-1-YL)-
22934-74-3 [RN]
26072-19-5 [RN]
4,5,7-TRIMETHOXY-6-(PROP-2-EN-1-YL)-1,3-BENZODIOXOLE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 317.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 125.1±26.4 °C
Index of Refraction: 1.524
Molar Refractivity: 66.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 36.15
ACD/KOC (pH 5.5): 453.87
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 36.15
ACD/KOC (pH 7.4): 453.87
Polar Surface Area: 46 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 217.0±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00026 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):  16.2
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.95607 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.643E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -7.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3417
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2762  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8008  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9216
   Biowin6 (MITI Non-Linear Model):   0.8921
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0251
 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):  0.0347 Pa (0.00026 mm Hg)
  Log Koa (Koawin est  ): 10.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E-005 
       Octanol/air (Koa) model:  0.0156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00312 
       Mackay model           :  0.00688 
       Octanol/air (Koa) model:  0.556 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.9106 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.011E+004
      Log Koc:  4.005 

 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 = 2.142 (BCF = 138.6)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.946E+005  hours   (2.061E+004 days)
    Half-Life from Model Lake : 5.396E+006  hours   (2.248E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.0107          1.06         1000       
   Water     12.8            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  1.45            8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

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