ChemSpider 2D Image | Sojagol | C20H16O5

Sojagol

  • Molecular FormulaC20H16O5
  • Average mass336.338 Da
  • Monoisotopic mass336.099762 Da
  • ChemSpider ID4445120

More details:

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

10-Hydroxy-3,3-dimethyl-2,3-dihydro-1H,7H-chromeno[6',5':4,5]furo[3,2-c]chromen-7-on [German] [ACD/IUPAC Name]
10-Hydroxy-3,3-dimethyl-2,3-dihydro-1H,7H-chromeno[6',5':4,5]furo[3,2-c]chromen-7-one [ACD/IUPAC Name]
10-Hydroxy-3,3-diméthyl-2,3-dihydro-1H,7H-chroméno[6',5':4,5]furo[3,2-c]chromén-7-one [French] [ACD/IUPAC Name]
18979-00-5 [RN]
1H,7H-Furo[3,2-c:5,4-f']bis[1]benzopyran-7-one, 2,3-dihydro-10-hydroxy-3,3-dimethyl-
1H,7H-Pyrano[2',3':6,7]benzofuro[3,2-c][1]benzopyran-7-one, 2,3-dihydro-10-hydroxy-3,3-dimethyl- [ACD/Index Name]
Sojagol
10-hydroxy-3,3-dimethyl-2,3-dihydro-1H,7H-pyrano[2',3':6,7][1]benzofuro[3,2-c][1]benzopyran-7-one
2,3-Dihydro-10-hydroxy-3,3-dimethyl-1H,7H-furo[2,3-c:5,4-f']bis[1]benzopyran-7-one, 9CI
3-Hydroxy-9,10-(2,2-dimethyl-1-oxabutane-1,4-diyl)-6H-benzofuro[3,2-c][1]benzopyran-6-one
More...

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

C10529 [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: 552.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 288.2±26.8 °C
Index of Refraction: 1.661
Molar Refractivity: 90.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3327.27
ACD/KOC (pH 5.5): 11547.73
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 2937.95
ACD/KOC (pH 7.4): 10196.53
Polar Surface Area: 69 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 245.2±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-012  (Modified Grain method)
    Subcooled liquid VP: 7.41E-010 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):  0.9713
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.483E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -9.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8801
   Biowin2 (Non-Linear Model)     :   0.9869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3074  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3883
   Biowin6 (MITI Non-Linear Model):   0.1447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0543
 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):  9.88E-008 Pa (7.41E-010 mm Hg)
  Log Koa (Koawin est  ): 13.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.4 
       Octanol/air (Koa) model:  16.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.2399 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.758 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.031E+005
      Log Koc:  5.013 

 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 = 2.327 (BCF = 212.1)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.521E+008  hours   (1.467E+007 days)
    Half-Life from Model Lake : 3.841E+009  hours   (1.6E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.0236          1.52         1000       
   Water     13.3            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  2.66            8.1e+003     0          
     Persistence Time: 1.49e+003 hr

Click to predict properties on the Chemicalize site


Advertisement