ChemSpider 2D Image | 2-Hydroxy-4a,5',7a,8-tetramethylicosahydrospiro[furo[2',3':4,5]cyclopenta[1,2-b]naphtho[2,1-d]oxepine-9,2'-pyran]-6(1H)-one | C27H42O5

2-Hydroxy-4a,5',7a,8-tetramethylicosahydrospiro[furo[2',3':4,5]cyclopenta[1,2-b]naphtho[2,1-d]oxepine-9,2'-pyran]-6(1H)-one

  • Molecular FormulaC27H42O5
  • Average mass446.619 Da
  • Monoisotopic mass446.303223 Da
  • ChemSpider ID268417

More details:

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

2-Hydroxy-4a,5',7a,8-tetramethylicosahydrospiro[furo[2',3':4,5]cyclopenta[1,2-b]naphtho[2,1-d]oxepine-9,2'-pyran]-6(1H)-one [ACD/IUPAC Name]
Spiro(9H-furo(2',3':4,5)cyclopenta(1,2-b)naphth(2,1-d)oxepin-9,2'-(2H)pyran)-6(1H)-one, eicosahydro-2-hydroxy-4a,5',7a,8-tetramethyl-
Spiro[9H-furo[2',3':4,5]cyclopenta[1,2-b]naphth[2,1-d]oxepin-9,2'-[2H]pyran]-6(1H)-one, eicosahydro-2-hydroxy-4a,5',7a,8-tetramethyl- [ACD/Index Name]
469-13-6 [RN]

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

AIDS127808 [DBID]
AIDS-127808 [DBID]
NCI60_001613 [DBID]
NSC 192734 [DBID]
NSC192734 [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: 586.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.5±6.0 kJ/mol
Flash Point: 191.5±23.6 °C
Index of Refraction: 1.558
Molar Refractivity: 121.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 508.46
ACD/KOC (pH 5.5): 3011.21
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 508.46
ACD/KOC (pH 7.4): 3011.21
Polar Surface Area: 65 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 377.1±5.0 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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.68E-014  (Modified Grain method)
    Subcooled liquid VP: 1.51E-011 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):  0.03969
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021053 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.433E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -10.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3787
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8587  (months      )
   Biowin4 (Primary Survey Model) :   3.0820  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4050
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5399
 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):  2.01E-009 Pa (1.51E-011 mm Hg)
  Log Koa (Koawin est  ): 16.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E+003 
       Octanol/air (Koa) model:  2.77E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.4987 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.902 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2128
      Log Koc:  3.328 

 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 = 3.904 (BCF = 8009)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.977E+008  hours   (2.491E+007 days)
    Half-Life from Model Lake : 6.521E+009  hours   (2.717E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       0.0355          3.8          1000       
   Water     2.95            1.44e+003    1000       
   Soil      40.5            2.88e+003    1000       
   Sediment  56.5            1.3e+004     0          
     Persistence Time: 3.99e+003 hr

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