ChemSpider 2D Image | nootkastatin 1 | C21H32O2

nootkastatin 1

  • Molecular FormulaC21H32O2
  • Average mass316.478 Da
  • Monoisotopic mass316.240234 Da
  • ChemSpider ID9590715
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(7β)-14-Isopropyl-7-methoxypodocarpa-8,11,13-trien-13-ol [German] [ACD/IUPAC Name]
(7β)-14-Isopropyl-7-methoxypodocarpa-8,11,13-trien-13-ol [ACD/IUPAC Name]
(7β)-14-Isopropyl-7-méthoxypodocarpa-8,11,13-trién-13-ol [French] [ACD/IUPAC Name]
2-Phenanthrenol, 4b,5,6,7,8,8a,9,10-octahydro-10-methoxy-4b,8,8-trimethyl-1-(1-methylethyl)-, (4bS,8aS,10S)- [ACD/Index Name]
nootkastatin 1

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

Density: 1.0±0.1 g/cm3
Boiling Point: 395.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 151.8±22.1 °C
Index of Refraction: 1.542
Molar Refractivity: 95.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 6.41
ACD/BCF (pH 5.5): 43959.77
ACD/KOC (pH 5.5): 73296.09
ACD/LogD (pH 7.4): 6.41
ACD/BCF (pH 7.4): 43938.73
ACD/KOC (pH 7.4): 73261.02
Polar Surface Area: 29 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 40.5±5.0 dyne/cm
Molar Volume: 302.8±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) =  6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-007  (Modified Grain method)
    Subcooled liquid VP: 3.73E-006 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):  0.1183
       log Kow used: 6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.287E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.44  (KowWin est)
  Log Kaw used:  -5.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0521
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0484  (months      )
   Biowin4 (Primary Survey Model) :   3.0457  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0623
   Biowin6 (MITI Non-Linear Model):   0.0234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1661
 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):  0.000497 Pa (3.73E-006 mm Hg)
  Log Koa (Koawin est  ): 12.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00603 
       Octanol/air (Koa) model:  0.428 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.179 
       Mackay model           :  0.325 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.7099 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.906 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.146E+005
      Log Koc:  5.059 

 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 = 4.258 (BCF = 1.813e+004)
       log Kow used: 6.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.692E+004  hours   (1122 days)
    Half-Life from Model Lake : 2.938E+005  hours   (1.224E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.35  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.57  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       0.0166          1.81         1000       
   Water     1.98            1.44e+003    1000       
   Soil      34.7            2.88e+003    1000       
   Sediment  63.3            1.3e+004     0          
     Persistence Time: 4.46e+003 hr




                    

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