ChemSpider 2D Image | Angelmarin | C23H20O6

Angelmarin

  • Molecular FormulaC23H20O6
  • Average mass392.401 Da
  • Monoisotopic mass392.125977 Da
  • ChemSpider ID9735001

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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(2E)-3-(4-Hydroxyphényl)acrylate de 2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h]chromén-8-yl]-2-propanyle [French] [ACD/IUPAC Name]
2-[(8S)-2-Oxo-8,9-dihydro-2H-furo[2,3-h]chromen-8-yl]-2-propanyl (2E)-3-(4-hydroxyphenyl)acrylate [ACD/IUPAC Name]
2-[(8S)-2-Oxo-8,9-dihydro-2H-furo[2,3-h]chromen-8-yl]-2-propanyl-(2E)-3-(4-hydroxyphenyl)acrylat [German] [ACD/IUPAC Name]
2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-8-yl]propan-2-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
2-Propenoic acid, 3-(4-hydroxyphenyl)-, 1-[(8S)-8,9-dihydro-2-oxo-2H-furo[2,3-h]-1-benzopyran-8-yl]-1-methylethyl ester, (2E)- [ACD/Index Name]
Angelmarin
(+)-angelmarin
(2E)-3-(4-Hydroxyphenyl)-2-propenoic acid 1-[(8S)-8,9-dihydro-2-oxo-2H-furo[2,3-h]-1-benzopyran-8-yl]-1-methylethyl ester
(S,E)-2-(2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-8-yl)propan-2-yl 3-(4-hydroxyphenyl)acrylate
2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (E)-3-(4-hydroxyphenyl)prop-2-enoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 605.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.3±3.0 kJ/mol
    Flash Point: 213.0±25.0 °C
    Index of Refraction: 1.652
    Molar Refractivity: 106.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.72
    ACD/LogD (pH 5.5): 3.64
    ACD/BCF (pH 5.5): 341.40
    ACD/KOC (pH 5.5): 2264.14
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 339.62
    ACD/KOC (pH 7.4): 2252.36
    Polar Surface Area: 82 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 290.8±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-012  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  2.444
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.472E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -12.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0275
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3237  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6343  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5909
   Biowin6 (MITI Non-Linear Model):   0.2534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0039
 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):  2.75E-008 Pa (2.06E-010 mm Hg)
  Log Koa (Koawin est  ): 17.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  109 
       Octanol/air (Koa) model:  5.02E+004 
   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 = 100.4237 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 103.0837 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.278 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.245 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.150000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     8.731 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  5.104E+004
      Log Koc:  4.708 

 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 = 2.658 (BCF = 455.4)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.233E+011  hours   (1.764E+010 days)
    Half-Life from Model Lake : 4.618E+012  hours   (1.924E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.000127        1.98         1000       
   Water     10.3            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  5.63            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

    Click to predict properties on the Chemicalize site


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