ChemSpider 2D Image | (1E)-1-{[1,3-Dihydroxy-2-(hydroxymethyl)-2-propanyl]imino}-8,9-dihydroxy-4-methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-11(1H)-one | C21H23NO10

(1E)-1-{[1,3-Dihydroxy-2-(hydroxymethyl)-2-propanyl]imino}-8,9-dihydroxy-4-methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-11(1H)-one

  • Molecular FormulaC21H23NO10
  • Average mass449.408 Da
  • Monoisotopic mass449.132202 Da
  • ChemSpider ID164052

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-{[1,3-Dihydroxy-2-(hydroxymethyl)-2-propanyl]imino}-8,9-dihydroxy-4-methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-11(1H)-on [German] [ACD/IUPAC Name]
(1E)-1-{[1,3-Dihydroxy-2-(hydroxymethyl)-2-propanyl]imino}-8,9-dihydroxy-4-methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-11(1H)-one [ACD/IUPAC Name]
(1E)-1-{[1,3-Dihydroxy-2-(hydroxyméthyl)-2-propanyl]imino}-8,9-dihydroxy-4-méthoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromén-11(1H)-one [French] [ACD/IUPAC Name]
Cyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-11(1H)-one, 2,3,6a,8,9,9a-hexahydro-8,9-dihydroxy-1-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]imino]-4-methoxy-, (1E)- [ACD/Index Name]
(1E)-1-{[1,3-DIHYDROXY-2-(HYDROXYMETHYL)PROPAN-2-YL]IMINO}-8,9-DIHYDROXY-4-METHOXY-2,3,6A,8,9,9A-HEXAHYDROCYCLOPENTA[C]FURO[3',2':4,5]FURO[2,3-H]CHROMEN-11(1H)-ONE
113568-93-7 [RN]
128856-77-9 [RN]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 809.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.4±3.0 kJ/mol
Flash Point: 443.3±34.3 °C
Index of Refraction: 1.752
Molar Refractivity: 100.7±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -0.48
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.61
ACD/LogD (pH 7.4): -0.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.62
Polar Surface Area: 168 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 76.3±7.0 dyne/cm
Molar Volume: 246.6±7.0 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):  692.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-021  (Modified Grain method)
    Subcooled liquid VP: 5.76E-018 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):  5.072e+004
       log Kow used: -1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0271e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.316E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.79  (KowWin est)
  Log Kaw used:  -20.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2886
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7342  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9981  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2080
   Biowin6 (MITI Non-Linear Model):   0.8495
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1362
 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):  7.68E-016 Pa (5.76E-018 mm Hg)
  Log Koa (Koawin est  ): 18.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E+009 
       Octanol/air (Koa) model:  6.58E+005 
   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 = 297.6907 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.870 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  79.39
      Log Koc:  1.900 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.386E+018  hours   (3.494E+017 days)
    Half-Life from Model Lake : 9.149E+019  hours   (3.812E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000727        0.604        1000       
   Water     46.6            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0894          8.1e+003     0          
     Persistence Time: 963 hr

Click to predict properties on the Chemicalize site


Advertisement