ChemSpider 2D Image | 2-(5,5-Dimethyltetrahydro-2-furanyl)-1,4,5,8-naphthalenetetrayl tetraacetate | C24H26O9

2-(5,5-Dimethyltetrahydro-2-furanyl)-1,4,5,8-naphthalenetetrayl tetraacetate

  • Molecular FormulaC24H26O9
  • Average mass458.458 Da
  • Monoisotopic mass458.157684 Da
  • ChemSpider ID117688

More details:

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

1,4,5,8-Naphthalenetetrol, 2-(tetrahydro-5,5-dimethyl-2-furanyl)-, tetraacetate [ACD/Index Name]
2-(5,5-Dimethyltetrahydro-2-furanyl)-1,4,5,8-naphthalenetetrayl tetraacetate [ACD/IUPAC Name]
2-(5,5-Dimethyltetrahydro-2-furanyl)-1,4,5,8-naphthalintetrayl-tetraacetat [German] [ACD/IUPAC Name]
Tetraacétate de 2-(5,5-diméthyltétrahydro-2-furanyl)-1,4,5,8-naphtalènetétrayle [French] [ACD/IUPAC Name]
80186-91-0 [RN]
Cycloalkannin leucoacetate
Cyclo-alkannin leucoacetate
CYCLOSHIKONIN LEUCOACETATE

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

NSC289511 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 581.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 249.9±30.2 °C
Index of Refraction: 1.551
Molar Refractivity: 117.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 247.15
ACD/KOC (pH 5.5): 1796.76
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 247.15
ACD/KOC (pH 7.4): 1796.76
Polar Surface Area: 114 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 367.0±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-010  (Modified Grain method)
    Subcooled liquid VP: 1.01E-008 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):  0.2464
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.571E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -11.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6947
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5261  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9389  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8490
   Biowin6 (MITI Non-Linear Model):   0.6409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0387
 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):  1.35E-006 Pa (1.01E-008 mm Hg)
  Log Koa (Koawin est  ): 16.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23 
       Octanol/air (Koa) model:  5.74E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.8578 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.682 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.246E+004
      Log Koc:  4.916 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.223E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.536  days   
  Kb Half-Life at pH 7:      15.358  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.661 (BCF = 458.5)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.117E+010  hours   (2.132E+009 days)
    Half-Life from Model Lake : 5.582E+011  hours   (2.326E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       2.11e-005       7.36         1000       
   Water     10.3            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  5.75            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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