ChemSpider 2D Image | (3beta,5xi)-3-Hydroxylanost-7-en-30-al | C30H50O2

(3β,5ξ)-3-Hydroxylanost-7-en-30-al

  • Molecular FormulaC30H50O2
  • Average mass442.717 Da
  • Monoisotopic mass442.381073 Da
  • ChemSpider ID2339556
  • defined stereocentres - 7 of 8 defined stereocentres


More details:






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

(3β,5ξ)-3-Hydroxylanost-7-en-30-al [ACD/IUPAC Name]
(3β,5ξ)-3-Hydroxylanost-7-en-30-al [German] [ACD/IUPAC Name]
(3β,5ξ)-3-Hydroxylanost-7-én-30-al [French] [ACD/IUPAC Name]
Lanost-7-en-30-al, 3-hydroxy-, (3β,5ξ)- [ACD/Index Name]
(3S,9R,10S,13R,14S,17R)-3-HYDROXY-4,4,10,13-TETRAMETHYL-17-[(2R)-6-MET HYLHEPTAN-2-YL]-2,3,5,6,9,11,12,15,16,17-DECAHYDRO-1H-CYCLOPENTA[A]PHE NANTHRENE-14-CARBALDEHYDE
14772-54-4 [RN]
3-Hlea
3-Hydroxylanost-7-en-32-al
3-β-Hydroxylanost-7-en-32-al
Lanost-7-en-30-al, 3-hydroxy-, (3β)-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 521.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.5±6.0 kJ/mol
Flash Point: 220.4±22.7 °C
Index of Refraction: 1.527
Molar Refractivity: 134.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 9.45
ACD/LogD (pH 5.5): 8.57
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1089529.75
ACD/LogD (pH 7.4): 8.57
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1089529.75
Polar Surface Area: 37 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 39.7±5.0 dyne/cm
Molar Volume: 437.0±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) =  8.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.83E-012  (Modified Grain method)
    Subcooled liquid VP: 6.89E-010 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):  0.0002553
       log Kow used: 8.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0060868 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.015E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.57  (KowWin est)
  Log Kaw used:  -4.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2444
   Biowin2 (Non-Linear Model)     :   0.1332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5546  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9213  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4818
   Biowin6 (MITI Non-Linear Model):   0.0744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8121
 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):  9.19E-008 Pa (6.89E-010 mm Hg)
  Log Koa (Koawin est  ): 13.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.7 
       Octanol/air (Koa) model:  8.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.2322 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.866 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.021E+005
      Log Koc:  5.846 

 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 = 2.654 (BCF = 450.8)
       log Kow used: 8.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4548  hours   (189.5 days)
    Half-Life from Model Lake : 4.979E+004  hours   (2075 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00492         1.18         1000       
   Water     0.743           4.32e+003    1000       
   Soil      40              8.64e+003    1000       
   Sediment  59.2            3.89e+004    0          
     Persistence Time: 1.08e+004 hr




                    

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