ChemSpider 2D Image | (1S,3R,5Z,7E,14xi,17xi,24S)-25-Nitro-9,10-secocholesta-5,7,10-triene-1,3,24-triol | C27H43NO5

(1S,3R,5Z,7E,14ξ,17ξ,24S)-25-Nitro-9,10-secocholesta-5,7,10-triene-1,3,24-triol

  • Molecular FormulaC27H43NO5
  • Average mass461.634 Da
  • Monoisotopic mass461.314117 Da
  • ChemSpider ID8180085

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(1S,3R,5Z,7E,14ξ,17ξ,24S)-25-Nitro-9,10-secocholesta-5,7,10-trien-1,3,24-triol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E,14ξ,17ξ,24S)-25-Nitro-9,10-secocholesta-5,7,10-triene-1,3,24-triol [ACD/IUPAC Name]
(1S,3R,5Z,7E,14ξ,17ξ,24S)-25-Nitro-9,10-sécocholesta-5,7,10-triène-1,3,24-triol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(7aR)-octahydro-1-[(1R,4S)-4-hydroxy-1,5-dimethyl-5-nitrohexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- [ACD/Index Name]
(1R,3S)-5-[2-[(R)-1-((1R,4S)-4-Hydroxy-1,5-dimethyl-5-nitro-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidene]-eth-(Z)-ylidene]-4-methylene-cyclohexane-1,3-diol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 623.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.8±6.0 kJ/mol
Flash Point: 231.1±20.0 °C
Index of Refraction: 1.559
Molar Refractivity: 130.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 4965.59
ACD/KOC (pH 5.5): 15387.52
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 4965.59
ACD/KOC (pH 7.4): 15387.50
Polar Surface Area: 107 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 403.9±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) =  6.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-016  (Modified Grain method)
    Subcooled liquid VP: 1.38E-013 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):  0.001049
       log Kow used: 6.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57028 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.498E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.66  (KowWin est)
  Log Kaw used:  -8.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6361
   Biowin2 (Non-Linear Model)     :   0.0256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2347  (months      )
   Biowin4 (Primary Survey Model) :   3.2632  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1691
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0085
 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):  1.84E-011 Pa (1.38E-013 mm Hg)
  Log Koa (Koawin est  ): 14.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E+005 
       Octanol/air (Koa) model:  156 
   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 = 303.7017 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.357 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   223.583740 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.381 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    :  1.341E+005
      Log Koc:  5.128 

 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 = 4.429 (BCF = 2.687e+004)
       log Kow used: 6.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.148E+006  hours   (2.978E+005 days)
    Half-Life from Model Lake : 7.797E+007  hours   (3.249E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.62  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.84  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       0.00116         0.107        1000       
   Water     1.79            1.44e+003    1000       
   Soil      31.5            2.88e+003    1000       
   Sediment  66.7            1.3e+004     0          
     Persistence Time: 4.41e+003 hr

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