ChemSpider 2D Image | ISOPATULIN | C7H6O4

ISOPATULIN

  • Molecular FormulaC7H6O4
  • Average mass154.120 Da
  • Monoisotopic mass154.026611 Da
  • ChemSpider ID91476

More details:

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

2H-Furo(3,4-b)pyran-4,7(3H,5H)-dione
2H-Furo[3,4-b]pyran-4,7(3H,5H)-dion [German] [ACD/IUPAC Name]
2H-Furo[3,4-b]pyran-4,7(3H,5H)-dione [ACD/Index Name] [ACD/IUPAC Name]
2H-Furo[3,4-b]pyrane-4,7(3H,5H)-dione [French] [ACD/IUPAC Name]
484-91-3 [RN]
ISOPATULIN
3,5-dihydro-2H-furo[3,4-b]pyran-4,7-dione
3,5-dihydro-2H-furo[3,4-b]pyran-4,7-quinone
5107-57-3 [RN]
ISOCLAVICIN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CKH162OZMV [DBID]
NSC 402276 [DBID]
NSC402276 [DBID]
NSC407489 [DBID]
UNII:CKH162OZMV [DBID]
UNII-CKH162OZMV [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 352.5±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 162.6±27.7 °C
Index of Refraction: 1.539
Molar Refractivity: 33.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.75
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.40
ACD/LogD (pH 7.4): -0.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.40
Polar Surface Area: 53 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 107.0±5.0 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) =  -1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000319  (Modified Grain method)
    Subcooled liquid VP: 0.00115 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):  5.643e+005
       log Kow used: -1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7431e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.146E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.04  (KowWin est)
  Log Kaw used:  -6.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5078
   Biowin2 (Non-Linear Model)     :   0.7344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9676  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8224  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7757
   Biowin6 (MITI Non-Linear Model):   0.8764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0012
 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):  0.153 Pa (0.00115 mm Hg)
  Log Koa (Koawin est  ): 5.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-005 
       Octanol/air (Koa) model:  9.27E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000706 
       Mackay model           :  0.00156 
       Octanol/air (Koa) model:  7.41E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.6730 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.816 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): 0.00113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.23E+005  hours   (5124 days)
    Half-Life from Model Lake : 1.342E+006  hours   (5.591E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0934          2.07         1000       
   Water     41.8            360          1000       
   Soil      58.1            720          1000       
   Sediment  0.0765          3.24e+003    0          
     Persistence Time: 476 hr

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