ChemSpider 2D Image | HERALENOL | C16H16O6

HERALENOL

  • Molecular FormulaC16H16O6
  • Average mass304.295 Da
  • Monoisotopic mass304.094696 Da
  • ChemSpider ID66005
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

26091-76-9 [RN]
31575-93-6 [RN]
7H-Furo(3,2-g)(1)benzopyran-7-one, 9-(2,3-dihydroxy-3-methylbutoxy)-, (R)-
7H-Furo[3,2-g][1]benzopyran-7-one, 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]- [ACD/Index Name]
9-[(2R)-2,3-Dihydroxy-3-methylbutoxy]-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
9-[(2R)-2,3-Dihydroxy-3-methylbutoxy]-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
9-[(2R)-2,3-Dihydroxy-3-méthylbutoxy]-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
heraclenol
HERALENOL
MFCD03427309
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9WSY53477L [DBID]
AIDS080542 [DBID]
AIDS-080542 [DBID]
MLS000574834 [DBID]
NSC 306227 [DBID]
SMR000156207 [DBID]
UNII:9WSY53477L [DBID]
UNII-9WSY53477L [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 544.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 283.0±30.1 °C
Index of Refraction: 1.630
Molar Refractivity: 78.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.86
ACD/KOC (pH 5.5): 179.15
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.86
ACD/KOC (pH 7.4): 179.15
Polar Surface Area: 89 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 219.5±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-012  (Modified Grain method)
    Subcooled liquid VP: 3.88E-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):  744.4
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2256.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.383E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -11.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8836
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5566  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6908  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6112
   Biowin6 (MITI Non-Linear Model):   0.4253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2521
 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):  5.17E-008 Pa (3.88E-010 mm Hg)
  Log Koa (Koawin est  ): 12.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  58 
       Octanol/air (Koa) model:  0.908 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.6090 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.881 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.84
      Log Koc:  1.141 

 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 = -0.275 (BCF = 0.5308)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.153E+009  hours   (2.564E+008 days)
    Half-Life from Model Lake : 6.712E+010  hours   (2.797E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00548         1.55         1000       
   Water     35.1            900          1000       
   Soil      64.8            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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