ChemSpider 2D Image | (−)-hyrtiosal | C25H38O3

(−)-hyrtiosal

  • Molecular FormulaC25H38O3
  • Average mass386.567 Da
  • Monoisotopic mass386.282104 Da
  • ChemSpider ID9536111
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(−)-hyrtiosal
(2S,3S,3aR,5aS,9aS,9bR)-3-[(2S)-2-(3-Furyl)-2-hydroxyéthyl]-2,3a,6,6,9a-pentaméthyldodécahydro-1H-cyclopenta[a]naphtalène-2-carbaldéhyde [French] [ACD/IUPAC Name]
(2S,3S,3aR,5aS,9aS,9bR)-3-[(2S)-2-(3-Furyl)-2-hydroxyethyl]-2,3a,6,6,9a-pentamethyldodecahydro-1H-cyclopenta[a]naphthalene-2-carbaldehyde [ACD/IUPAC Name]
(2S,3S,3aR,5aS,9aS,9bR)-3-[(2S)-2-(3-Furyl)-2-hydroxyethyl]-2,3a,6,6,9a-pentamethyldodecahydro-1H-cyclopenta[a]naphthalin-2-carbaldehyd [German] [ACD/IUPAC Name]
1H-Benz[e]indene-2-carboxaldehyde, 3-[(2S)-2-(3-furanyl)-2-hydroxyethyl]dodecahydro-2,3a,6,6,9a-pentamethyl-, (2S,3S,3aR,5aS,9aS,9bR)- [ACD/Index Name]
hyrtiosal

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

Density: 1.1±0.1 g/cm3
Boiling Point: 413.7±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 204.0±20.1 °C
Index of Refraction: 1.534
Molar Refractivity: 113.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.94
ACD/LogD (pH 5.5): 6.52
ACD/BCF (pH 5.5): 52909.38
ACD/KOC (pH 5.5): 83692.51
ACD/LogD (pH 7.4): 6.52
ACD/BCF (pH 7.4): 52909.38
ACD/KOC (pH 7.4): 83692.51
Polar Surface Area: 50 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 364.9±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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-010  (Modified Grain method)
    Subcooled liquid VP: 8.96E-009 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):  0.04677
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15584 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.990E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -6.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2711
   Biowin2 (Non-Linear Model)     :   0.2544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6787  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0023  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6271
   Biowin6 (MITI Non-Linear Model):   0.2478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4723
 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):  1.19E-006 Pa (8.96E-009 mm Hg)
  Log Koa (Koawin est  ): 13.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51 
       Octanol/air (Koa) model:  3.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.1281 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.849 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.113E+004
      Log Koc:  4.852 

 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 = 3.527 (BCF = 3365)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.086E+005  hours   (1.286E+004 days)
    Half-Life from Model Lake : 3.367E+006  hours   (1.403E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  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       0.00741         1.7          1000       
   Water     1.15            4.32e+003    1000       
   Soil      44.7            8.64e+003    1000       
   Sediment  54.1            3.89e+004    0          
     Persistence Time: 9.93e+003 hr




                    

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