ChemSpider 2D Image | Marmin | C19H24O5

Marmin

  • Molecular FormulaC19H24O5
  • Average mass332.391 Da
  • Monoisotopic mass332.162384 Da
  • ChemSpider ID4952845

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(+)-Marmin
14957-38-1 [RN]
2H-1-Benzopyran-2-one, 7-[[(2E,6R)-6,7-dihydroxy-3,7-dimethyl-2-octen-1-yl]oxy]- [ACD/Index Name]
7-{[(2E,6R)-6,7-Dihydroxy-3,7-dimethyl-2-octen-1-yl]oxy}-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-{[(2E,6R)-6,7-Dihydroxy-3,7-dimethyl-2-octen-1-yl]oxy}-2H-chromen-2-one [ACD/IUPAC Name]
7-{[(2E,6R)-6,7-Dihydroxy-3,7-diméthyl-2-octén-1-yl]oxy}-2H-chromén-2-one [French] [ACD/IUPAC Name]
Marmin
(R-(E))-7-((6,7-Dihydroxy-3,7-dimethyl-2-octenyl)oxy)-2H-1-benzopyran-2-one
[14957-38-1] [RN]
2H-1-Benzopyran-2-one, 7-((6,7-dihydroxy-3,7-dimethyl-2-octenyl)oxy)-, (R-(E))-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Normal Alkane):

      2985 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 320 C; End time: 5 min; Start time: 1 min; CAS no: 14957381; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Feger, W.; Brandauer, H.; Gabris, P.; Ziegler, H., Nonvolatiles of Commercial Lime and Grapefruit Oils Separated by High-Speed Countercurrent Chromatography, J. Agric. Food Chem., 54, 2006, 2242-2252.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 531.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 188.8±23.6 °C
Index of Refraction: 1.567
Molar Refractivity: 91.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.93
ACD/KOC (pH 5.5): 643.91
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.93
ACD/KOC (pH 7.4): 643.91
Polar Surface Area: 76 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 278.5±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.57E-012  (Modified Grain method)
    Subcooled liquid VP: 3.06E-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):  233.3
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3140.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.232E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -7.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3909
   Biowin2 (Non-Linear Model)     :   0.1589
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5440  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4332
   Biowin6 (MITI Non-Linear Model):   0.1290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2185
 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):  4.08E-008 Pa (3.06E-010 mm Hg)
  Log Koa (Koawin est  ): 9.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  73.5 
       Octanol/air (Koa) model:  0.000914 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0681 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 362.6882 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.233 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    47.860001 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.481 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  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 = 0.679 (BCF = 4.78)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.636E+006  hours   (1.098E+005 days)
    Half-Life from Model Lake : 2.875E+007  hours   (1.198E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.0192          0.317        1000       
   Water     34.4            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 780 hr

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