ChemSpider 2D Image | 7,8-Dihydroxy-4-propylcoumarin | C12H12O4

7,8-Dihydroxy-4-propylcoumarin

  • Molecular FormulaC12H12O4
  • Average mass220.221 Da
  • Monoisotopic mass220.073563 Da
  • ChemSpider ID9622178

More details:

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

19040-67-6 [RN]
2H-1-Benzopyran-2-one, 7,8-dihydroxy-4-propyl- [ACD/Index Name]
7,8-Dihydroxy-4-propyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7,8-Dihydroxy-4-propyl-2H-chromen-2-one [ACD/IUPAC Name]
7,8-Dihydroxy-4-propyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
7,8-Dihydroxy-4-propylcoumarin
[19040-67-6] [RN]
2H-1-Benzopyran-2-one,7,8-dihydroxy-4-propyl-
7,8-DIHYDROXY-4-PROPYL COUMARIN
7,8-dihydroxy-4-propylchromen-2-one
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 429.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.1±3.0 kJ/mol
    Flash Point: 170.8±22.2 °C
    Index of Refraction: 1.609
    Molar Refractivity: 57.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 56.10
    ACD/KOC (pH 5.5): 619.69
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 30.42
    ACD/KOC (pH 7.4): 336.07
    Polar Surface Area: 67 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 55.2±3.0 dyne/cm
    Molar Volume: 166.0±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-008  (Modified Grain method)
    Subcooled liquid VP: 3.96E-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):  2176
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6846.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.424E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -11.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0485
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9655  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8383  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6510
   Biowin6 (MITI Non-Linear Model):   0.6766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8774
 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):  5.28E-005 Pa (3.96E-007 mm Hg)
  Log Koa (Koawin est  ): 13.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0568 
       Octanol/air (Koa) model:  3.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.672 
       Mackay model           :  0.82 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.4063 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.317 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2353
      Log Koc:  3.372 

 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 = 0.903 (BCF = 8)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.177E+009  hours   (1.741E+008 days)
    Half-Life from Model Lake : 4.557E+010  hours   (1.899E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       1.39e-005       1.4          1000       
   Water     21.9            360          1000       
   Soil      78              720          1000       
   Sediment  0.0848          3.24e+003    0          
     Persistence Time: 718 hr

    Click to predict properties on the Chemicalize site


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