ChemSpider 2D Image | Nagilactone C | C19H22O7

Nagilactone C

  • Molecular FormulaC19H22O7
  • Average mass362.374 Da
  • Monoisotopic mass362.136566 Da
  • ChemSpider ID390606
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1aS,2R,2aR,4aS,4bR,5R,9bS,9cR)-2,5-Dihydroxy-6-isopropyl-2a,9b-dimethyl-1a,2,2a,4a,4b,5,9b,9c-octahydro-3H,8H-oxireno[5,6][2]benzofuro[7,1-fg]isochromen-3,8-dion [German] [ACD/IUPAC Name]
(1aS,2R,2aR,4aS,4bR,5R,9bS,9cR)-2,5-Dihydroxy-6-isopropyl-2a,9b-dimethyl-1a,2,2a,4a,4b,5,9b,9c-octahydro-3H,8H-oxireno[5,6][2]benzofuro[7,1-fg]isochromene-3,8-dione [ACD/IUPAC Name]
(1aS,2R,2aR,4aS,4bR,5R,9bS,9cR)-2,5-Dihydroxy-6-isopropyl-2a,9b-diméthyl-1a,2,2a,4a,4b,5,9b,9c-octahydro-3H,8H-oxiréno[5,6][2]benzofuro[7,1-fg]isochromène-3,8-dione [French] [ACD/IUPAC Name]
3H,8H-Furo[2',3',4':4,5]oxireno[7,8]naphtho[2,1-c]pyran-3,8-dione, 1a,2,2a,4a,4b,5,9b,9c-octahydro-2,5-dihydroxy-2a,9b-dimethyl-6-(1-methylethyl)-, (1aS,2R,2aR,4aS,4bR,5R,9bS,9cR)- [ACD/Index Name]
Nagilactone C
24338-53-2 [RN]

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

C09138 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 667.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.3±6.0 kJ/mol
Flash Point: 244.9±25.0 °C
Index of Refraction: 1.630
Molar Refractivity: 87.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.15
ACD/KOC (pH 5.5): 96.46
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.15
ACD/KOC (pH 7.4): 96.46
Polar Surface Area: 106 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 62.9±5.0 dyne/cm
Molar Volume: 245.5±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) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-014  (Modified Grain method)
    Subcooled liquid VP: 3.81E-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):  4154
       log Kow used: 0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6904.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.732E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -12.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5256
   Biowin2 (Non-Linear Model)     :   0.7993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5658  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7251  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8123
   Biowin6 (MITI Non-Linear Model):   0.2470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1986
 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):  5.08E-010 Pa (3.81E-012 mm Hg)
  Log Koa (Koawin est  ): 12.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E+003 
       Octanol/air (Koa) model:  1.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.2955 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.008 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.19E+011  hours   (9.124E+009 days)
    Half-Life from Model Lake : 2.389E+012  hours   (9.953E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0132          0.358        1000       
   Water     48.9            900          1000       
   Soil      51              1.8e+003     1000       
   Sediment  0.095           8.1e+003     0          
     Persistence Time: 759 hr




                    

Click to predict properties on the Chemicalize site






Advertisement