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ChemSpider 2D Image | Norquadrangularic acid A | C27H42O6

Norquadrangularic acid A

  • Molecular FormulaC27H42O6
  • Average mass462.619 Da
  • Monoisotopic mass462.298126 Da
  • ChemSpider ID8965549

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1α,3β,4α,5α,9β)-1,3,24-Trihydroxy-4,14-dimethyl-24-oxo-9,19-cyclocholan-4-carbonsäure [German] [ACD/IUPAC Name]
(1α,3β,4α,5α,9β)-1,3,24-Trihydroxy-4,14-dimethyl-24-oxo-9,19-cyclocholane-4-carboxylic acid [ACD/IUPAC Name]
9,19-Cyclocholane-4-carboxylic acid, 1,3,24-trihydroxy-4,14-dimethyl-24-oxo-, (1α,3β,4α,5α,9β)- [ACD/Index Name]
Acide (1α,3β,4α,5α,9β)-1,3,24-trihydroxy-4,14-diméthyl-24-oxo-9,19-cyclocholane-4-carboxylique [French] [ACD/IUPAC Name]
Norquadrangularic acid A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL479490/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 647.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.4±6.0 kJ/mol
Flash Point: 359.5±28.0 °C
Index of Refraction: 1.589
Molar Refractivity: 123.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 5.16
ACD/KOC (pH 5.5): 26.76
ACD/LogD (pH 7.4): -0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 365.5±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-016  (Modified Grain method)
    Subcooled liquid VP: 5.07E-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):  0.5308
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5621 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.697E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -14.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0705
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1654  (months      )
   Biowin4 (Primary Survey Model) :   3.4431  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6283
   Biowin6 (MITI Non-Linear Model):   0.0776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3910
 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):  6.76E-012 Pa (5.07E-014 mm Hg)
  Log Koa (Koawin est  ): 18.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.44E+005 
       Octanol/air (Koa) model:  1.89E+006 
   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 =  46.1768 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9418
      Log Koc:  3.974 

 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: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.545E+013  hours   (6.438E+011 days)
    Half-Life from Model Lake : 1.686E+014  hours   (7.023E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.0101          5.56         1000       
   Water     8.18            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  6.55            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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