ChemSpider 2D Image | Manoalogue | C19H26O4

Manoalogue

  • Molecular FormulaC19H26O4
  • Average mass318.407 Da
  • Monoisotopic mass318.183105 Da
  • ChemSpider ID4943152

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E)-2-[3-(2-Hydroxy-5-oxo-2,5-dihydro-3-furanyl)propyliden]-5,9-dimethyl-4,8-decadienal [German] [ACD/IUPAC Name]
(2E,4E)-2-[3-(2-Hydroxy-5-oxo-2,5-dihydro-3-furanyl)propylidene]-5,9-dimethyl-4,8-decadienal [ACD/IUPAC Name]
(2E,4E)-2-[3-(2-Hydroxy-5-oxo-2,5-dihydro-3-furanyl)propylidène]-5,9-diméthyl-4,8-décadiénal [French] [ACD/IUPAC Name]
136440-42-1 [RN]
4,8-Decadienal, 2-(3-(2,5-dihydro-2-hydroxy-5-oxo-3-furanyl)propylidene)5,9-dimethyl-, (E,E)-
4,8-Decadienal, 2-[3-(2,5-dihydro-2-hydroxy-5-oxo-3-furanyl)propylidene]-5,9-dimethyl-, (2E,4E)- [ACD/Index Name]
Manoalogue

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

9Y87O3147P [DBID]
UNII:9Y87O3147P [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 529.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.5±6.0 kJ/mol
Flash Point: 186.5±23.6 °C
Index of Refraction: 1.529
Molar Refractivity: 90.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 41.99
ACD/KOC (pH 5.5): 505.15
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 41.87
ACD/KOC (pH 7.4): 503.74
Polar Surface Area: 64 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 294.3±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.14E-011  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  3.669
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.044E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -8.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2135
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8180  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9434  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9666
   Biowin6 (MITI Non-Linear Model):   0.8478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8999
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.56E-007 Pa (1.92E-009 mm Hg)
  Log Koa (Koawin est  ): 13.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  3.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.6693 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.207 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    94.576752 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.449 Min
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  251.5
      Log Koc:  2.400 

 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 = 2.840 (BCF = 692.1)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.733E+007  hours   (7.219E+005 days)
    Half-Life from Model Lake :  1.89E+008  hours   (7.875E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.02            0.224        1000       
   Water     21.2            360          1000       
   Soil      68.6            720          1000       
   Sediment  10.1            3.24e+003    0          
     Persistence Time: 519 hr

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