ChemSpider 2D Image | 5-(1-Propyn-1-yl)-2-benzofuran-1,3-dione | C11H6O3

5-(1-Propyn-1-yl)-2-benzofuran-1,3-dione

  • Molecular FormulaC11H6O3
  • Average mass186.163 Da
  • Monoisotopic mass186.031693 Da
  • ChemSpider ID19008040

More details:






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

1,3-Isobenzofurandione, 5-(1-propyn-1-yl)- [ACD/Index Name]
5-(1-Propin-1-yl)-2-benzofuran-1,3-dion [German] [ACD/IUPAC Name]
5-(1-Propyn-1-yl)-2-benzofuran-1,3-dione [ACD/IUPAC Name]
5-(1-Propyn-1-yl)-2-benzofurane-1,3-dione [French] [ACD/IUPAC Name]
[1240685-26-0]
1240685-26-0 [RN]
4-(1-Propynyl)phthalic Anhydride
5-prop-1-ynyl-2-benzofuran-1,3-dione
MFCD28365741

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

Density: 1.4±0.0 g/cm3
Boiling Point: 377.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 62.6±0.0 kJ/mol
Flash Point: 188.5±0.0 °C
Index of Refraction: 1.618
Molar Refractivity: 47.8±0.0 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.91
ACD/KOC (pH 5.5): 546.93
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.91
ACD/KOC (pH 7.4): 546.93
Polar Surface Area: 43 Å2
Polarizability: 19.0±0.0 10-24cm3
Surface Tension: 59.5±0.0 dyne/cm
Molar Volume: 136.4±0.0 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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000243  (Modified Grain method)
    Subcooled liquid VP: 0.00107 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):  177.3
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2545.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.33E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.357E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -4.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6589
   Biowin2 (Non-Linear Model)     :   0.5903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7878  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1834
   Biowin6 (MITI Non-Linear Model):   0.0781
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4702
 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):  0.143 Pa (0.00107 mm Hg)
  Log Koa (Koawin est  ): 7.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-005 
       Octanol/air (Koa) model:  4.89E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000759 
       Mackay model           :  0.00168 
       Octanol/air (Koa) model:  0.000391 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.5279 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.663 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): 0.00122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.57
      Log Koc:  1.796 

 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 = 1.520 (BCF = 33.1)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  9.33E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      857.6  hours   (35.73 days)
    Half-Life from Model Lake :       9470  hours   (394.6 days)

 Removal In Wastewater Treatment:
    Total removal:               4.84  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.815           9.21         1000       
   Water     25.3            360          1000       
   Soil      73.5            720          1000       
   Sediment  0.34            3.24e+003    0          
     Persistence Time: 466 hr




                    

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