ChemSpider 2D Image | (9R,10R)-9-Hydroxy-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-10-yl (2E)-2-methyl-2-butenoate | C19H20O6

(9R,10R)-9-Hydroxy-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-10-yl (2E)-2-methyl-2-butenoate

  • Molecular FormulaC19H20O6
  • Average mass344.358 Da
  • Monoisotopic mass344.125977 Da
  • ChemSpider ID4948210
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2E)-2-Méthyl-2-buténoate de (9R,10R)-9-hydroxy-8,8-diméthyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromén-10-yle [French] [ACD/IUPAC Name]
(9R,10R)-9-Hydroxy-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-10-yl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
(9R,10R)-9-Hydroxy-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-10-yl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (9R,10R)-9,10-dihydro-9-hydroxy-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-10-yl ester, (2E)- [ACD/Index Name]
(2E)?-2-?methyl-?2-?Butenoic acid, (9R,?10R)?-?9,?10-?dihydro-?9-?hydroxy-?8,?8-?dimethyl-?2-?oxo-?2H,?8H-?benzo[1,?2-?b:3,?4-?b']?dipyran-?10-?yl ester (9CI)
150135-35-6 [RN]
2-Butenoic acid, 2-methyl-, 9,10-dihydro-9-hydroxy-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-10-yl ester, (9R-(9α,10α(E)))-
2-Butenoic acid,2-methyl-,(9R,10R)-9,10-dihydro-9-hydroxy-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-10-ylester, (2E)- (9CI)
3'-Hydroxy-4'-tigloyloxy-3',4'-dihydroseslin
Qianhucoumarin A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 481.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 170.0±22.2 °C
Index of Refraction: 1.598
Molar Refractivity: 89.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 121.63
ACD/KOC (pH 5.5): 1081.63
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 121.63
ACD/KOC (pH 7.4): 1081.63
Polar Surface Area: 82 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 261.9±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.14E-012  (Modified Grain method)
    Subcooled liquid VP: 5.21E-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):  122
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.071 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.023E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -11.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0387
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6083  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8619  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8384
   Biowin6 (MITI Non-Linear Model):   0.6767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4992
 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):  6.95E-008 Pa (5.21E-010 mm Hg)
  Log Koa (Koawin est  ): 14.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.2 
       Octanol/air (Koa) model:  48.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.1990 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.268 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122
      Log Koc:  2.086 

 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 = 1.328 (BCF = 21.29)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.058E+010  hours   (8.574E+008 days)
    Half-Life from Model Lake : 2.245E+011  hours   (9.353E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.000931        1.35         1000       
   Water     15              900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.157           8.1e+003     0          
     Persistence Time: 1.67e+003 hr




                    

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