ChemSpider 2D Image | Mukaadial | C15H22O4

Mukaadial

  • Molecular FormulaC15H22O4
  • Average mass266.333 Da
  • Monoisotopic mass266.151794 Da
  • ChemSpider ID139926

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,4S,4aS,8aS)-1,4-Dihydroxy-5,5,8a-triméthyl-1,4,4a,5,6,7,8,8a-octahydro-1,2-naphtalènedicarbaldéhyde [French] [ACD/IUPAC Name]
(1S,4S,4aS,8aS)-1,4-Dihydroxy-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1,2-naphthalenedicarbaldehyde [ACD/IUPAC Name]
(1S,4S,4aS,8aS)-1,4-Dihydroxy-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydro-1,2-naphthalindicarbaldehyd [German] [ACD/IUPAC Name]
1,2-Naphthalenedicarboxaldehyde, 1,4,4a,5,6,7,8,8a-octahydro-1,4-dihydroxy-5,5,8a-trimethyl-, (1S,4S,4aS,8aS)- [ACD/Index Name]
87420-14-2 [RN]
Mukaadial
(1S,4S,4aS,8aS)-1,4-dihydroxy-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalene-1,2-dicarbaldehyde
(1S,4S,4aS,8aS)-1,4-dihydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1,2-dicarbaldehyde
1,2-NAPHTHALENEDICARBOXALDEHYDE,1,4,4A,5,6,7,8,- 8A-OCTAHYDRO-1,4-DIHYDROXY-5,5,8ATRIMETHYL-,(1S,4S,4AS,8AS)-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL455627/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09702 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 424.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±6.0 kJ/mol
    Flash Point: 224.7±25.2 °C
    Index of Refraction: 1.628
    Molar Refractivity: 74.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.18
    ACD/KOC (pH 5.5): 288.36
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.18
    ACD/KOC (pH 7.4): 288.35
    Polar Surface Area: 75 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 65.2±3.0 dyne/cm
    Molar Volume: 208.4±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.15E-009  (Modified Grain method)
    Subcooled liquid VP: 1.63E-007 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):  5259
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1218e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.097E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -7.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7969
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1788  (months      )
   Biowin4 (Primary Survey Model) :   3.5259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1980
   Biowin6 (MITI Non-Linear Model):   0.9553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3821
 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):  2.17E-005 Pa (1.63E-007 mm Hg)
  Log Koa (Koawin est  ): 7.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  2.39E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.833 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  0.00191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.5432 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.006 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.182000 E-17 cm3/molecule-sec
      Half-Life =     6.297 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.875 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.309E+005  hours   (3.462E+004 days)
    Half-Life from Model Lake : 9.064E+006  hours   (3.777E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0499          1.99         1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.0998          1.3e+004     0          
     Persistence Time: 972 hr

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