ChemSpider 2D Image | Neoisostegane | C23H26O7

Neoisostegane

  • Molecular FormulaC23H26O7
  • Average mass414.448 Da
  • Monoisotopic mass414.167847 Da
  • ChemSpider ID391221

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aR,13aR)-6,7,10,11,12-Pentamethoxy-3a,4,13,13a-tetrahydrodibenzo[4,5:6,7]cycloocta[1,2-c]furan-1(3H)-on [German] [ACD/IUPAC Name]
(3aR,13aR)-6,7,10,11,12-Pentamethoxy-3a,4,13,13a-tetrahydrodibenzo[4,5:6,7]cycloocta[1,2-c]furan-1(3H)-one [ACD/IUPAC Name]
(3aR,13aR)-6,7,10,11,12-Pentaméthoxy-3a,4,13,13a-tétrahydrodibenzo[4,5:6,7]cycloocta[1,2-c]furan-1(3H)-one [French] [ACD/IUPAC Name]
Dibenzo[4,5:6,7]cycloocta[1,2-c]furan-1(3H)-one, 3a,4,13,13a-tetrahydro-6,7,10,11,12-pentamethoxy-, (3aR,13aR)- [ACD/Index Name]
Neoisostegane
87084-98-8 [RN]

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

C10707 [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: 618.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 268.1±31.5 °C
Index of Refraction: 1.554
Molar Refractivity: 110.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 78.31
ACD/KOC (pH 5.5): 789.21
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 78.31
ACD/KOC (pH 7.4): 789.21
Polar Surface Area: 72 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 343.3±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.92E-012  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  1.392
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0081138 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-013  atm-m3/mole
   Group Method:   3.79E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.886E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -10.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4933
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9832  (months      )
   Biowin4 (Primary Survey Model) :   3.7273  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7589
   Biowin6 (MITI Non-Linear Model):   0.4517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9292
 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):  2.39E-007 Pa (1.79E-009 mm Hg)
  Log Koa (Koawin est  ): 13.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.6 
       Octanol/air (Koa) model:  6.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.5148 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.84E+005
      Log Koc:  5.766 

 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 = 1.232 (BCF = 17.05)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.145E+005  hours   (1.31E+004 days)
    Half-Life from Model Lake : 3.431E+006  hours   (1.43E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.13  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.0394          1.22         1000       
   Water     20.1            1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  0.175           1.3e+004     0          
     Persistence Time: 1.39e+003 hr

Click to predict properties on the Chemicalize site


Advertisement