ChemSpider 2D Image | MFCD02081695 | C17H12O6

MFCD02081695

  • Molecular FormulaC17H12O6
  • Average mass312.274 Da
  • Monoisotopic mass312.063385 Da
  • ChemSpider ID628983

More details:






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

2-Furancarboxylic acid, 8-acetyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
2-Furoate de 8-acétyl-4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
8-Acetyl-4-methyl-2-oxo-2H-chromen-7-yl 2-furoate [ACD/IUPAC Name]
8-Acetyl-4-methyl-2-oxo-2H-chromen-7-yl-2-furoat [German] [ACD/IUPAC Name]
Furan-2-carboxylic acid 8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl ester
MFCD02081695
(8-acetyl-4-methyl-2-oxochromen-7-yl) furan-2-carboxylate
1162-65-8 [RN]
34016-66-5 [RN]
8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl furan-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01910901 [DBID]
BIM-0001659.P001 [DBID]
CBMicro_001885 [DBID]
ZINC00122112 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 548.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 285.3±30.1 °C
Index of Refraction: 1.589
Molar Refractivity: 78.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.53
ACD/KOC (pH 5.5): 501.20
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.53
ACD/KOC (pH 7.4): 501.20
Polar Surface Area: 83 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 232.8±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.77E-009  (Modified Grain method)
    Subcooled liquid VP: 3.41E-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):  63.29
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  432.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.044E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -8.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9541
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7670  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8329  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6364
   Biowin6 (MITI Non-Linear Model):   0.4761
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0781
 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):  4.55E-005 Pa (3.41E-007 mm Hg)
  Log Koa (Koawin est  ): 11.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.066 
       Octanol/air (Koa) model:  0.0495 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.704 
       Mackay model           :  0.841 
       Octanol/air (Koa) model:  0.799 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.3499 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.851 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): 0.773 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  389.4
      Log Koc:  2.590 

 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 = 0.458 (BCF = 2.87)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.197E+007  hours   (9.153E+005 days)
    Half-Life from Model Lake : 2.396E+008  hours   (9.985E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       0.00347         1.3          1000       
   Water     18.4            360          1000       
   Soil      81.4            720          1000       
   Sediment  0.149           3.24e+003    0          
     Persistence Time: 745 hr




                    

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