ChemSpider 2D Image | 7-((2,6-Dihydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl)methoxy)-2H-chromen-2-one | C24H32O5

7-((2,6-Dihydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl)methoxy)-2H-chromen-2-one

  • Molecular FormulaC24H32O5
  • Average mass400.508 Da
  • Monoisotopic mass400.224976 Da
  • ChemSpider ID433697

More details:






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

2H-1-Benzopyran-2-one, 7-[(decahydro-2,6-dihydroxy-2,5,5,8a-tetramethyl-1-naphthalenyl)methoxy]- [ACD/Index Name]
7-((2,6-Dihydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl)methoxy)-2H-chromen-2-one
7-[(2,6-Dihydroxy-2,5,5,8a-tétraméthyldécahydro-1-naphtalényl)méthoxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-[(2,6-Dihydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl)methoxy]-2H-chromen-2-one [ACD/IUPAC Name]
7-[(2,6-Dihydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalinyl)methoxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-[(2,6-Dihydroxy-2,5,5,8a-tetramethyldecahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one
Samarcandin

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

AIDS140975 [DBID]
AIDS-140975 [DBID]
NSC655153 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 560.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 189.1±23.6 °C
Index of Refraction: 1.560
Molar Refractivity: 110.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 557.77
ACD/KOC (pH 5.5): 3217.48
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 557.77
ACD/KOC (pH 7.4): 3217.48
Polar Surface Area: 76 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 341.1±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-014  (Modified Grain method)
    Subcooled liquid VP: 6.54E-012 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):  6.484
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.649E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -7.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0094
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9692  (months      )
   Biowin4 (Primary Survey Model) :   3.1582  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4280
   Biowin6 (MITI Non-Linear Model):   0.0359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1409
 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):  8.72E-010 Pa (6.54E-012 mm Hg)
  Log Koa (Koawin est  ): 11.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E+003 
       Octanol/air (Koa) model:  0.0259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.674 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.8731 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.941 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.860000 E-17 cm3/molecule-sec
      Half-Life =     0.236 Days (at 7E11 mol/cm3)
      Half-Life =      5.659 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    :  98.32
      Log Koc:  1.993 

 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 = 1.708 (BCF = 51.08)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.744E+006  hours   (1.56E+005 days)
    Half-Life from Model Lake : 4.084E+007  hours   (1.702E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.022           0.75         1000       
   Water     15.4            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  0.526           1.3e+004     0          
     Persistence Time: 1.57e+003 hr




                    

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