ChemSpider 2D Image | Capensine | C15H16O5

Capensine

  • Molecular FormulaC15H16O5
  • Average mass276.284 Da
  • Monoisotopic mass276.099762 Da
  • ChemSpider ID559932

More details:






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

2H-1-Benzopyran-2-one, 8-hydroxy-6-methoxy-7-[(3-methyl-2-buten-1-yl)oxy]- [ACD/Index Name]
8-Hydroxy-6-methoxy-7-(3-methyl-but-2-enyloxy)-chromen-2-one
8-Hydroxy-6-methoxy-7-[(3-methyl-2-buten-1-yl)oxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
8-Hydroxy-6-methoxy-7-[(3-methyl-2-buten-1-yl)oxy]-2H-chromen-2-one [ACD/IUPAC Name]
8-Hydroxy-6-méthoxy-7-[(3-méthyl-2-butén-1-yl)oxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
8-Hydroxy-6-methoxy-7-[(3-methylbut-2-en-1-yl)oxy]-2H-chromen-2-one
Capensine
71765-80-5 [RN]
8-hydroxy-6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one
8-hydroxy-6-methoxy-7-(3-methylbut-2-enyloxy)chromen-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02998978 [DBID]
MLS000029685 [DBID]
NCGC00017272-01 [DBID]
SMR000011727 [DBID]
TimTec1_001811 [DBID]
TNP00179 [DBID]
ZINC00113310 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 467.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 175.4±22.2 °C
    Index of Refraction: 1.573
    Molar Refractivity: 73.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 36.95
    ACD/KOC (pH 5.5): 455.40
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 8.60
    ACD/KOC (pH 7.4): 106.01
    Polar Surface Area: 65 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 223.0±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) =  2.23
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  427.10  (Adapted Stein & Brown method)
        Melting Pt (deg C):  159.69  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.39E-008  (Modified Grain method)
        Subcooled liquid VP: 3.35E-007 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):  210.8
           log Kow used: 2.23 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  211.45 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Phenols
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.16E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.397E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.23  (KowWin est)
      Log Kaw used:  -9.477  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.707
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1698
       Biowin2 (Non-Linear Model)     :   0.9998
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6690  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8720  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7660
       Biowin6 (MITI Non-Linear Model):   0.6948
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9160
     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):  4.47E-005 Pa (3.35E-007 mm Hg)
      Log Koa (Koawin est  ): 11.707
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0672 
           Octanol/air (Koa) model:  0.125 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.708 
           Mackay model           :  0.843 
           Octanol/air (Koa) model:  0.909 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 305.1190 E-12 cm3/molecule-sec
          Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    25.240 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    45.099998 E-17 cm3/molecule-sec
          Half-Life =     0.025 Days (at 7E11 mol/cm3)
          Half-Life =     36.591 Min
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.776 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1237
          Log Koc:  3.092 
    
     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 = 1.015 (BCF = 10.35)
           log Kow used: 2.23 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.193E+008  hours   (4.969E+006 days)
        Half-Life from Model Lake : 1.301E+009  hours   (5.421E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.52  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.42  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       0.000287        0.354        1000       
       Water     19.4            900          1000       
       Soil      80.5            1.8e+003     1000       
       Sediment  0.102           8.1e+003     0          
         Persistence Time: 1.52e+003 hr
    
    
    
    
                        

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