ChemSpider 2D Image | 4a,8a-dihydrochromen-2-one | C9H7O2

4a,8a-dihydrochromen-2-one

  • Molecular FormulaC9H7O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID10710613

More details:






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

Density:
Boiling Point: 333.3±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 138.0±25.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.57
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.07
ACD/KOC (pH 5.5): 219.13
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.07
ACD/KOC (pH 7.4): 219.13
Polar Surface Area: 26 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00604  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.309e+004
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  563.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.995E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -2.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8512
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0120  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8629  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6771
   Biowin6 (MITI Non-Linear Model):   0.6472
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6457
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.843 Pa (0.00632 mm Hg)
  Log Koa (Koawin est  ): 3.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.56E-006 
       Octanol/air (Koa) model:  8.65E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000129 
       Mackay model           :  0.000285 
       Octanol/air (Koa) model:  6.92E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.4841 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.805 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    33.137501 E-17 cm3/molecule-sec
      Half-Life =     0.035 Days (at 7E11 mol/cm3)
      Half-Life =     49.800 Min
   Fraction sorbed to airborne particulates (phi): 0.000207 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  146.1
      Log Koc:  2.165 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.18  hours
    Half-Life from Model Lake :      256.7  hours   (10.7 days)

 Removal In Wastewater Treatment:
    Total removal:               4.69  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                2.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.144           0.548        1000       
   Water     46.9            360          1000       
   Soil      52.8            720          1000       
   Sediment  0.0923          3.24e+003    0          
     Persistence Time: 269 hr




                    

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