ChemSpider 2D Image | 2-(1,3-Benzodioxol-5-yl)-4H-chromen-4-one | C16H10O4

2-(1,3-Benzodioxol-5-yl)-4H-chromen-4-one

  • Molecular FormulaC16H10O4
  • Average mass266.248 Da
  • Monoisotopic mass266.057922 Da
  • ChemSpider ID233507

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

2-(1,3-Benzodioxol-5-yl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-4H-chromen-4-one [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(1,3-benzodioxol-5-yl)- [ACD/Index Name]
1V8
2-(1,3-benzodioxol-5-yl)chromen-4-one
2-(2H-1,3-benzodioxol-5-yl)-4H-chromen-4-one
2-(benzo[d][1,3]dioxol-5-yl)-4H-chromen-4-one
2-benzo[1,3]dioxol-5-yl-chromen-4-one
4l2k
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv2_003967 [DBID]
EU-0042527 [DBID]
Maybridge3_002982 [DBID]
MLS000089863 [DBID]
NSC102045 [DBID]
SMR000024481 [DBID]
ZINC00112019 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 427.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±3.0 kJ/mol
    Flash Point: 192.5±28.8 °C
    Index of Refraction: 1.661
    Molar Refractivity: 70.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 104.43
    ACD/KOC (pH 5.5): 969.82
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 104.43
    ACD/KOC (pH 7.4): 969.82
    Polar Surface Area: 45 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 190.5±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) =  2.19
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  401.85  (Adapted Stein & Brown method)
        Melting Pt (deg C):  154.65  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.55E-007  (Modified Grain method)
        Subcooled liquid VP: 7.5E-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):  261.1
           log Kow used: 2.19 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  126.32 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.17E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.763E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.19  (KowWin est)
      Log Kaw used:  -6.320  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.510
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0648
       Biowin2 (Non-Linear Model)     :   0.0029
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5128  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4990  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3133
       Biowin6 (MITI Non-Linear Model):   0.0841
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6881
     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):  0.001 Pa (7.5E-006 mm Hg)
      Log Koa (Koawin est  ): 8.510
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.003 
           Octanol/air (Koa) model:  7.94E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0978 
           Mackay model           :  0.194 
           Octanol/air (Koa) model:  0.00631 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 281.1374 E-12 cm3/molecule-sec
          Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    27.393 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     6.060000 E-17 cm3/molecule-sec
          Half-Life =     0.189 Days (at 7E11 mol/cm3)
          Half-Life =      4.539 Hrs
       Fraction sorbed to airborne particulates (phi): 0.146 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  15.96
          Log Koc:  1.203 
    
     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 = 0.143 (BCF = 1.388)
           log Kow used: 2.19 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.166E+004  hours   (3402 days)
        Half-Life from Model Lake : 8.909E+005  hours   (3.712E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.46  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.37  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       0.0309          0.76         1000       
       Water     25.3            900          1000       
       Soil      74.5            1.8e+003     1000       
       Sediment  0.125           8.1e+003     0          
         Persistence Time: 981 hr
    
    
    
    
                        

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