ChemSpider 2D Image | Ammiol | C14H12O6


  • Molecular FormulaC14H12O6
  • Average mass276.241 Da
  • Monoisotopic mass276.063385 Da
  • ChemSpider ID540113

More details:

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

5H-Furo(3,2-g)(1)benzopyran-5-one, 7-(hydroxymethyl)-4,9-dimethoxy-
5H-Furo[3,2-g][1]benzopyran-5-one, 7-(hydroxymethyl)-4,9-dimethoxy- [ACD/Index Name]
7-(Hydroxymethyl)-4,9-dimethoxy-5H-furo[3,2-g]chromen-5-on [German] [ACD/IUPAC Name]
7-(Hydroxyméthyl)-4,9-diméthoxy-5H-furo[3,2-g]chromén-5-one [French] [ACD/IUPAC Name]
7-(Hydroxymethyl)-4,9-dimethoxy-5H-furo[3,2-g]chromen-5-one [ACD/IUPAC Name]
Ammiol [Wiki]
668-10-0 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 503.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 258.4±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 69.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.52
ACD/KOC (pH 5.5): 212.51
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.52
ACD/KOC (pH 7.4): 212.51
Polar Surface Area: 78 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 198.6±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-010  (Modified Grain method)
    Subcooled liquid VP: 2.61E-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):  2667
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  812.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.063E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -12.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1773
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5518  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7878  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8277
   Biowin6 (MITI Non-Linear Model):   0.7490
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7135
 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):  3.48E-006 Pa (2.61E-008 mm Hg)
  Log Koa (Koawin est  ): 13.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  12.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.4832 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.85
      Log Koc:  1.731 

 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 = -1.009 (BCF = 0.09801)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.159E+010  hours   (2.566E+009 days)
    Half-Life from Model Lake : 6.719E+011  hours   (2.8E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       7.57e-006       0.89         1000       
   Water     32.3            900          1000       
   Soil      67.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr


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