ChemSpider 2D Image | (3beta,5beta)-3,5,14-Trihydroxy-19-(nitrooxy)card-20(22)-enolide | C23H33NO8

(3β,5β)-3,5,14-Trihydroxy-19-(nitrooxy)card-20(22)-enolide

  • Molecular FormulaC23H33NO8
  • Average mass451.510 Da
  • Monoisotopic mass451.220612 Da
  • ChemSpider ID17461043

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3β,5β)-3,5,14-Trihydroxy-19-(nitrooxy)card-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,5β)-3,5,14-Trihydroxy-19-(nitrooxy)card-20(22)-enolide [ACD/IUPAC Name]
(3β,5β)-3,5,14-Trihydroxy-19-(nitrooxy)card-20(22)-énolide [French] [ACD/IUPAC Name]
Card-20(22)-enolide, 3,5,14-trihydroxy-19-(nitrooxy)-, (3β,5β)- [ACD/Index Name]
((3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl nitrate
[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl nitrate
55706-84-8 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 651.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.4 mmHg at 25°C
    Enthalpy of Vaporization: 110.0±6.0 kJ/mol
    Flash Point: 348.0±31.5 °C
    Index of Refraction: 1.626
    Molar Refractivity: 111.9±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.74
    ACD/LogD (pH 5.5): 1.37
    ACD/BCF (pH 5.5): 6.51
    ACD/KOC (pH 5.5): 132.98
    ACD/LogD (pH 7.4): 1.37
    ACD/BCF (pH 7.4): 6.51
    ACD/KOC (pH 7.4): 132.97
    Polar Surface Area: 142 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 72.0±3.0 dyne/cm
    Molar Volume: 316.0±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-016  (Modified Grain method)
    Subcooled liquid VP: 3.17E-014 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):  67.63
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1763.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.487E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -11.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1298
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6531  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9410  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4473
   Biowin6 (MITI Non-Linear Model):   0.0416
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3657
 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):  4.23E-012 Pa (3.17E-014 mm Hg)
  Log Koa (Koawin est  ): 13.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1E+005 
       Octanol/air (Koa) model:  3.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.7734 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.629 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  3590
      Log Koc:  3.555 

 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 = 0.502 (BCF = 3.179)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.02E+010  hours   (8.415E+008 days)
    Half-Life from Model Lake : 2.203E+011  hours   (9.18E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.0577          1.74         1000       
   Water     41.2            4.32e+003    1000       
   Soil      58.6            8.64e+003    1000       
   Sediment  0.112           3.89e+004    0          
     Persistence Time: 1.31e+003 hr

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