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Search term: CAEHKJSYOQDIJH (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Gnetifolin A | C16H14O6

Gnetifolin A

  • Molecular FormulaC16H14O6
  • Average mass302.279 Da
  • Monoisotopic mass302.079041 Da
  • ChemSpider ID116667

More details:

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

1,3-Benzenediol, 5-(5-hydroxy-3-methoxy-2-benzofuranyl)-2-methoxy- [ACD/Index Name]
2-(3',5'-Dihydroxy-4'-methoxyphenyl)-3-methoxy-5-hydroxybenzofuran
5-(5-Hydroxy-3-methoxy-1-benzofuran-2-yl)-2-methoxy-1,3-benzenediol [ACD/IUPAC Name]
5-(5-Hydroxy-3-méthoxy-1-benzofuran-2-yl)-2-méthoxy-1,3-benzènediol [French] [ACD/IUPAC Name]
5-(5-Hydroxy-3-methoxy-1-benzofuran-2-yl)-2-methoxy-1,3-benzoldiol [German] [ACD/IUPAC Name]
Gnetifolin A
137476-72-3 [RN]
2-(3',5'-Dihydroxy-4'-methoxyphenyl)-3-methoxy-5-hydroxy benzofuran

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

Density: 1.4±0.1 g/cm3
Boiling Point: 531.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 275.0±30.1 °C
Index of Refraction: 1.667
Molar Refractivity: 80.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.24
ACD/KOC (pH 5.5): 232.93
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.60
ACD/KOC (pH 7.4): 222.48
Polar Surface Area: 92 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 214.9±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-011  (Modified Grain method)
    Subcooled liquid VP: 1.37E-009 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):  195.9
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.023 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.310E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -17.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2149
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5841  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6849  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4379
   Biowin6 (MITI Non-Linear Model):   0.1899
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7980
 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):  1.83E-007 Pa (1.37E-009 mm Hg)
  Log Koa (Koawin est  ): 19.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.4 
       Octanol/air (Koa) model:  2.22E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 402.0792 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.153 Min
   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    :  8.796E+004
      Log Koc:  4.944 

 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 = 1.431 (BCF = 26.99)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.402E+015  hours   (2.668E+014 days)
    Half-Life from Model Lake : 6.984E+016  hours   (2.91E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       1.11e-009       0.638        1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.194           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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