ChemSpider 2D Image | marmesin | C14H14O4


  • Molecular FormulaC14H14O4
  • Average mass246.259 Da
  • Monoisotopic mass246.089203 Da
  • ChemSpider ID296611
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-(2-Hydroxy-2-propanyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
(2S)-2-(2-Hydroxy-2-propanyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
(2S)-2-(2-Hydroxy-2-propanyl)-2,3-dihydro-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
13849-08-6 [RN]
7H-Furo(3,2-g)(1)benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)-(+)-
7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (2S)- [ACD/Index Name]
7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)-
7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)-(+)-

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

C09276 [DBID]
DivK1c_007014 [DBID]
KBio1_001958 [DBID]
KBio2_001996 [DBID]
KBio2_004564 [DBID]
KBio2_007132 [DBID]
KBio3_002583 [DBID]
KBioGR_002022 [DBID]
KBioSS_001996 [DBID]
NSC340840 [DBID]
  • Miscellaneous
    • Compound Source:

      Aegilops tauschii PlantCyc CPD-8191
      Amborella trichopoda PlantCyc CPD-8191
      Anacardium occidentale PlantCyc CPD-8191
      Ananas comosus PlantCyc CPD-8191
      Aquilegia coerulea PlantCyc CPD-8191
      Arabidopsis lyrata PlantCyc CPD-8191
      Asparagus officinalis PlantCyc CPD-8191
      Beta vulgaris subsp. vulgaris PlantCyc CPD-8191
      Brachypodium distachyon PlantCyc CPD-8191
      Brassica napus PlantCyc CPD-8191
      Brassica oleracea var. capitata PlantCyc CPD-8191
      Brassica oleracea var. oleracea PlantCyc CPD-8191
      Brassica rapa FPsc PlantCyc CPD-8191
      Camptotheca acuminata PlantCyc CPD-8191
      Cannabis sativa PlantCyc CPD-8191
      Capsella rubella PlantCyc CPD-8191
      Capsicum annuum PlantCyc CPD-8191
      Carica papaya PlantCyc CPD-8191
      Catharanthus roseus PlantCyc CPD-8191
      Chenopodium quinoa PlantCyc CPD-8191
      Cicer arietinum PlantCyc CPD-8191
      Citrus clementina PlantCyc CPD-8191
      Citrus sinensis PlantCyc CPD-8191
      Corchorus capsularis PlantCyc CPD-8191
      Cucumis sativus PlantCyc CPD-8191
      Daucus carota subsp. sativus PlantCyc CPD-8191
      Dioscorea rotundata PlantCyc CPD-8191
      Eucalyptus grandis PlantCyc CPD-8191
      Fragaria vesca subsp. vesca PlantCyc CPD-8191
      Glycine max PlantCyc CPD-8191
      Gossypium raimondii PlantCyc CPD-8191
      Helianthus annuus PlantCyc CPD-8191
      Hordeum vulgare subsp. vulgare PlantCyc CPD-8191
      Humulus lupulus var. lupulus PlantCyc CPD-8191
      Kalanchoe fedtschenkoi PlantCyc CPD-8191
      Kalanchoe laxiflora PlantCyc CPD-8191
      Leersia perrieri PlantCyc CPD-8191
      linear furanocoumarin biosynthesis PlantCyc CPD-8191
      Linum usitatissimum PlantCyc CPD-8191
      Malus domestica PlantCyc CPD-8191
      Manihot esculenta PlantCyc CPD-8191
      Medicago truncatula PlantCyc CPD-8191
      Mimulus guttatus PlantCyc CPD-8191
      Musa acuminata PlantCyc CPD-8191
      Nicotiana tabacum PlantCyc CPD-8191
      Olea europaea var. sylvestris PlantCyc CPD-8191
      Oryza brachyantha PlantCyc CPD-8191
      Oryza glaberrima PlantCyc CPD-8191
      Oryza punctata PlantCyc CPD-8191
      Oryza rufipogon PlantCyc CPD-8191
      Oryza sativa Japonica Group PlantCyc CPD-8191
      Panicum hallii PlantCyc CPD-8191
      Panicum virgatum PlantCyc CPD-8191
      Petunia axillaris PlantCyc CPD-8191
      Phaseolus vulgaris PlantCyc CPD-8191
      Populus trichocarpa PlantCyc CPD-8191
      Prunus persica PlantCyc CPD-8191
      Ricinus communis PlantCyc CPD-8191
      Rosa chinensis PlantCyc CPD-8191
      Rosa multiflora PlantCyc CPD-8191
      Salvia miltiorrhiza PlantCyc CPD-8191
      Setaria italica PlantCyc CPD-8191
      Setaria viridis PlantCyc CPD-8191
      Solanum lycopersicum PlantCyc CPD-8191
      Solanum melongena PlantCyc CPD-8191
      Solanum pennellii PlantCyc CPD-8191
      Solanum tuberosum PlantCyc CPD-8191
      Sorghum bicolor PlantCyc CPD-8191
      Spirodela polyrhiza PlantCyc CPD-8191
      Theobroma cacao PlantCyc CPD-8191
      Trifolium pratense PlantCyc CPD-8191
      Triticum aestivum PlantCyc CPD-8191
      Vitis vinifera PlantCyc CPD-8191
      Zea mays subsp. mays PlantCyc CPD-8191
    • Bio Activity:

      (+)-marmesin + NADPH + H+ + oxygen -> psoralen + acetone + NADP+ + 2 H2O PlantCyc CPD-8191
      (+)-marmesin[endoplasmic reticulum lumen] + NADPH[endoplasmic reticulum lumen] + H+[endoplasmic reticulum lumen] + oxygen[endoplasmic reticulum lumen] -> psoralen[endoplasmic reticulum lumen] + acetone[endoplasmic reticulum lumen] + NADP+[endoplasmic reticulum lumen] + 2 H2O[endoplasmic reticulum lumen] PlantCyc CPD-8191
      demethylsuberosin + NADPH + H+ + oxygen -> (+)-marmesin + NADP+ + H2O PlantCyc CPD-8191

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

Density: 1.3±0.1 g/cm3
Boiling Point: 434.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 168.0±22.2 °C
Index of Refraction: 1.611
Molar Refractivity: 64.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.97
ACD/KOC (pH 5.5): 296.80
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.97
ACD/KOC (pH 7.4): 296.80
Polar Surface Area: 56 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 184.5±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-008  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  2102
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  571.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.544E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -9.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8071
   Biowin2 (Non-Linear Model)     :   0.9909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4501  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5725
   Biowin6 (MITI Non-Linear Model):   0.4173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2723
 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):  3.33E-005 Pa (2.5E-007 mm Hg)
  Log Koa (Koawin est  ): 11.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.09 
       Octanol/air (Koa) model:  0.0248 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.765 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  0.665 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.9913 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.735 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.19
      Log Koc:  1.635 

 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 = 0.726 (BCF = 5.326)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.373E+007  hours   (2.239E+006 days)
    Half-Life from Model Lake : 5.862E+008  hours   (2.442E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.000832        2.74         1000       
   Water     25.9            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.0852          8.1e+003     0          
     Persistence Time: 1.34e+003 hr


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