ChemSpider 2D Image | Selinidin | C19H20O5

Selinidin

  • Molecular FormulaC19H20O5
  • Average mass328.359 Da
  • Monoisotopic mass328.131073 Da
  • ChemSpider ID581371
  • 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

(2Z)-2-Méthyl-2-buténoate de (9S)-8,8-diméthyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromén-9-yle [French] [ACD/IUPAC Name]
(9S)-8,8-Dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-9-yl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
(9S)-8,8-Dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-9-yl-(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
19427-82-8 [RN]
2-Butenoic acid, 2-methyl-, (9S)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl ester, (2Z)- [ACD/Index Name]
Selinidin
(2Z)?-2-?methyl-?2-?Butenoic acid, (9S)?-?9,?10-?dihydro-?8,?8-?dimethyl-?2-?oxo-?2H,?8H-?benzo[1,?2-?b:3,?4-?b']?dipyran-?9-?yl ester
(Z)-2-Methyl-but-2-enoic acid 8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]-chromen-9-yl ester
[(9S)-8,8-Dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
MFCD28100709

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

AIDS185991 [DBID]
AIDS-185991 [DBID]
ZINC00028038 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 476.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 209.7±28.8 °C
    Index of Refraction: 1.580
    Molar Refractivity: 87.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 1029.45
    ACD/KOC (pH 5.5): 4989.12
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 1029.45
    ACD/KOC (pH 7.4): 4989.12
    Polar Surface Area: 62 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 48.7±5.0 dyne/cm
    Molar Volume: 263.9±5.0 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) =  4.17
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  449.03  (Adapted Stein & Brown method)
        Melting Pt (deg C):  173.26  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.51E-008  (Modified Grain method)
        Subcooled liquid VP: 5.19E-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):  2.284
           log Kow used: 4.17 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.2685 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Methacrylates
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.44E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.856E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.17  (KowWin est)
      Log Kaw used:  -7.230  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.400
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9422
       Biowin2 (Non-Linear Model)     :   0.9995
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4089  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6871  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6790
       Biowin6 (MITI Non-Linear Model):   0.4525
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2115
     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):  6.92E-005 Pa (5.19E-007 mm Hg)
      Log Koa (Koawin est  ): 11.400
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0434 
           Octanol/air (Koa) model:  0.0617 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.61 
           Mackay model           :  0.776 
           Octanol/air (Koa) model:  0.831 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  82.8332 E-12 cm3/molecule-sec
          Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.550 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     9.493750 E-17 cm3/molecule-sec
          Half-Life =     0.121 Days (at 7E11 mol/cm3)
          Half-Life =      2.897 Hrs
       Fraction sorbed to airborne particulates (phi): 0.693 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2389
          Log Koc:  3.378 
    
     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 = 2.513 (BCF = 325.6)
           log Kow used: 4.17 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.368E+005  hours   (3.07E+004 days)
        Half-Life from Model Lake : 8.038E+006  hours   (3.349E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              38.38  percent
        Total biodegradation:        0.39  percent
        Total sludge adsorption:    37.99  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       0.0204          1.5          1000       
       Water     12.6            900          1000       
       Soil      82.9            1.8e+003     1000       
       Sediment  4.42            8.1e+003     0          
         Persistence Time: 1.55e+003 hr
    
    
    
    
                        

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