ChemSpider 2D Image | (2Z)-2-[(2R,3S,4S)-4-Hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-{(3E,5E)-4-methyl-6-[(5S)-2,5,6,6-tetramethyl-2-cyclohexen-1-yl]-3,5-hexadien-1-yl}cyclohexylidene]propanal | C31H50O4

(2Z)-2-[(2R,3S,4S)-4-Hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-{(3E,5E)-4-methyl-6-[(5S)-2,5,6,6-tetramethyl-2-cyclohexen-1-yl]-3,5-hexadien-1-yl}cyclohexylidene]propanal

  • Molecular FormulaC31H50O4
  • Average mass486.726 Da
  • Monoisotopic mass486.370911 Da
  • ChemSpider ID10143280

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(2Z)-2-[(2R,3S,4S)-4-Hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-{(3E,5E)-4-methyl-6-[(5S)-2,5,6,6-tetramethyl-2-cyclohexen-1-yl]-3,5-hexadien-1-yl}cyclohexyliden]propanal [German] [ACD/IUPAC Name]
(2Z)-2-[(2R,3S,4S)-4-Hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-{(3E,5E)-4-methyl-6-[(5S)-2,5,6,6-tetramethyl-2-cyclohexen-1-yl]-3,5-hexadien-1-yl}cyclohexylidene]propanal [ACD/IUPAC Name]
(2Z)-2-[(2R,3S,4S)-4-Hydroxy-3-(hydroxyméthyl)-2-(3-hydroxypropyl)-4-méthyl-3-{(3E,5E)-4-méthyl-6-[(5S)-2,5,6,6-tétraméthyl-2-cyclohexén-1-yl]-3,5-hexadién-1-yl}cyclohexylidène]propanal [French] [ACD/IUPAC Name]
Propanal, 2-[(2R,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[(3E,5E)-4-methyl-6-[(5S)-2,5,6,6-tetramethyl-2-cyclohexen-1-yl]-3,5-hexadien-1-yl]cyclohexylidene]-, (2Z)- [ACD/Index Name]
(-)-(6R,10S,11S,18R,22S)-26-Hydroxy-22-methyl-cycloirid-16-enal

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

NSC631939 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 607.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.5±6.0 kJ/mol
Flash Point: 335.2±28.0 °C
Index of Refraction: 1.530
Molar Refractivity: 147.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.91
ACD/LogD (pH 5.5): 6.10
ACD/BCF (pH 5.5): 25590.94
ACD/KOC (pH 5.5): 49761.47
ACD/LogD (pH 7.4): 6.10
ACD/BCF (pH 7.4): 25590.94
ACD/KOC (pH 7.4): 49761.47
Polar Surface Area: 78 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 477.1±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) =  8.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-017  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  3.404e-005
       log Kow used: 8.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14079 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.733E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.67  (KowWin est)
  Log Kaw used:  -7.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5661
   Biowin2 (Non-Linear Model)     :   0.5850
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8294  (months      )
   Biowin4 (Primary Survey Model) :   3.1407  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6212
   Biowin6 (MITI Non-Linear Model):   0.0810
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7154
 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-012 Pa (1.38E-014 mm Hg)
  Log Koa (Koawin est  ): 15.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E+006 
       Octanol/air (Koa) model:  2.34E+003 
   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 = 361.3737 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.311 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   150.689499 E-17 cm3/molecule-sec
      Half-Life =     0.008 Days (at 7E11 mol/cm3)
      Half-Life =     10.951 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    :  1.232E+005
      Log Koc:  5.091 

 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 = 2.516 (BCF = 328.4)
       log Kow used: 8.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.076E+006  hours   (4.485E+004 days)
    Half-Life from Model Lake : 1.174E+007  hours   (4.893E+005 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       0.00148         0.145        1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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