ChemSpider 2D Image | 1,4-Anhydro-1-{(2Z)-2-[6-(1,2-dihydroxyethyl)-4-hydroxy-2-oxodihydro-2H-pyran-3(4H)-ylidene]-5-oxo-2,5-dihydro-1H-pyrrol-3-yl}pentitol | C16H21NO10

1,4-Anhydro-1-{(2Z)-2-[6-(1,2-dihydroxyethyl)-4-hydroxy-2-oxodihydro-2H-pyran-3(4H)-ylidene]-5-oxo-2,5-dihydro-1H-pyrrol-3-yl}pentitol

  • Molecular FormulaC16H21NO10
  • Average mass387.339 Da
  • Monoisotopic mass387.116547 Da
  • ChemSpider ID10160827

  • Double-bond stereo - Double-bond stereo

More details:

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

1,4-Anhydro-1-{(2Z)-2-[6-(1,2-dihydroxyethyl)-4-hydroxy-2-oxodihydro-2H-pyran-3(4H)-yliden]-5-oxo-2,5-dihydro-1H-pyrrol-3-yl}pentitol [German] [ACD/IUPAC Name]
1,4-Anhydro-1-{(2Z)-2-[6-(1,2-dihydroxyethyl)-4-hydroxy-2-oxodihydro-2H-pyran-3(4H)-ylidene]-5-oxo-2,5-dihydro-1H-pyrrol-3-yl}pentitol [ACD/IUPAC Name]
1,4-Anhydro-1-{(2Z)-2-[6-(1,2-dihydroxyéthyl)-4-hydroxy-2-oxodihydro-2H-pyran-3(4H)-ylidène]-5-oxo-2,5-dihydro-1H-pyrrol-3-yl}pentitol [French] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 910.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 150.2±6.0 kJ/mol
Flash Point: 504.2±34.3 °C
Index of Refraction: 1.691
Molar Refractivity: 85.4±0.3 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -4.75
ACD/LogD (pH 5.5): -4.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 186 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 104.8±3.0 dyne/cm
Molar Volume: 223.0±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) =  -6.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  717.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-022  (Modified Grain method)
    Subcooled liquid VP: 7.42E-019 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):  1e+006
       log Kow used: -6.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.115E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.50  (KowWin est)
  Log Kaw used:  -23.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5525
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3803  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4902  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1472
   Biowin6 (MITI Non-Linear Model):   0.6986
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9087
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.89E-017 Pa (7.42E-019 mm Hg)
  Log Koa (Koawin est  ): 16.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03E+010 
       Octanol/air (Koa) model:  1.21E+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 =  93.9856 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.366 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   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    :  10
      Log Koc:  1.000 

 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: -6.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.339E+021  hours   (3.058E+020 days)
    Half-Life from Model Lake : 8.007E+022  hours   (3.336E+021 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       1.65e-005       0.621        1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

Click to predict properties on the Chemicalize site


Advertisement