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ChemSpider 2D Image | MFCD01868958 | C17H12O4

MFCD01868958

  • Molecular FormulaC17H12O4
  • Average mass280.275 Da
  • Monoisotopic mass280.073547 Da
  • ChemSpider ID3044705

More details:






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

1H,3H-Naphtho[1,8-cd]pyran-1,3-dione, 6-(3-hydroxy-3-methyl-1-butyn-1-yl)- [ACD/Index Name]
6-(3-Hydroxy-3-methyl-1-butin-1-yl)-1H,3H-benzo[de]isochromen-1,3-dion [German] [ACD/IUPAC Name]
6-(3-Hydroxy-3-methyl-1-butyn-1-yl)-1H,3H-benzo[de]isochromene-1,3-dione [ACD/IUPAC Name]
6-(3-Hydroxy-3-méthyl-1-butyn-1-yl)-1H,3H-benzo[de]isochromène-1,3-dione [French] [ACD/IUPAC Name]
6-(3-HYDROXY-3-METHYL-BUT-1-YNYL)-BENZO(DE)ISOCHROMENE-1,3-DIONE
MFCD01868958
170803-99-3 [RN]
6-(3-hydroxy-3-methylbut-1-yn-1-yl)-1H,3H-benzo[de]isochromene-1,3-dione
6-(3-hydroxy-3-methylbut-1-yn-1-yl)benzo[de]isochromene-1,3-dione
AC1MXMXF
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 512.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 194.9±19.4 °C
Index of Refraction: 1.685
Molar Refractivity: 76.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.06
ACD/KOC (pH 5.5): 572.90
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.06
ACD/KOC (pH 7.4): 572.90
Polar Surface Area: 64 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 68.8±5.0 dyne/cm
Molar Volume: 200.4±5.0 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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-010  (Modified Grain method)
    Subcooled liquid VP: 2.2E-008 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):  4.404
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  823.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.731E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -9.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4302
   Biowin2 (Non-Linear Model)     :   0.0633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3677  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2899  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0122
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1344
 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):  2.93E-006 Pa (2.2E-008 mm Hg)
  Log Koa (Koawin est  ): 13.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02 
       Octanol/air (Koa) model:  3.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3833 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.964 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.13
      Log Koc:  1.950 

 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 = 1.968 (BCF = 92.94)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.67E+008  hours   (6.958E+006 days)
    Half-Life from Model Lake : 1.822E+009  hours   (7.59E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.00215         7.85         1000       
   Water     11.7            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.789           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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