ChemSpider 2D Image | 7-Propoxy-2H-chromen-2-one | C12H12O3

7-Propoxy-2H-chromen-2-one

  • Molecular FormulaC12H12O3
  • Average mass204.222 Da
  • Monoisotopic mass204.078644 Da
  • ChemSpider ID1306208

More details:

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

2H-1-Benzopyran-2-one, 7-propoxy- [ACD/Index Name]
7-Propoxy-2H-1-benzopyran-2-one
7-Propoxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-Propoxy-2H-chromen-2-one [ACD/IUPAC Name]
7-Propoxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
[6093-73-8] [RN]
2H-1-Benzopyran-2-one,7-propoxy-
6093-73-8 [RN]
7-propoxychromen-2-one
7-Propoxy-chromen-2-one
More...

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

BIM-0001595.P001 [DBID]
CBMicro_001394 [DBID]
ZINC01893420 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 355.9±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.1±3.0 kJ/mol
    Flash Point: 148.3±21.1 °C
    Index of Refraction: 1.553
    Molar Refractivity: 55.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 50.43
    ACD/KOC (pH 5.5): 575.94
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 50.43
    ACD/KOC (pH 7.4): 575.94
    Polar Surface Area: 36 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 174.1±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000222 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):  3777
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1251.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.757E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -2.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4771
   Biowin2 (Non-Linear Model)     :   0.6811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8794  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7723  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5800
   Biowin6 (MITI Non-Linear Model):   0.4975
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3555
 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):  0.0296 Pa (0.000222 mm Hg)
  Log Koa (Koawin est  ): 4.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000101 
       Octanol/air (Koa) model:  2.48E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00365 
       Mackay model           :  0.00804 
       Octanol/air (Koa) model:  1.98E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.7870 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.524 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.860000 E-17 cm3/molecule-sec
      Half-Life =     0.236 Days (at 7E11 mol/cm3)
      Half-Life =      5.659 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00585 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.35
      Log Koc:  1.711 

 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 = 0.240 (BCF = 1.737)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.27  hours
    Half-Life from Model Lake :      362.8  hours   (15.12 days)

 Removal In Wastewater Treatment:
    Total removal:               4.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                2.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.192           0.885        1000       
   Water     43.2            360          1000       
   Soil      56.6            720          1000       
   Sediment  0.0914          3.24e+003    0          
     Persistence Time: 300 hr

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