ChemSpider 2D Image | 2-O-Acryloyl-3,6-bis-O-(3-nitropropanoyl)-alpha-D-altropyranose | C15H20N2O13

2-O-Acryloyl-3,6-bis-O-(3-nitropropanoyl)-α-D-altropyranose

  • Molecular FormulaC15H20N2O13
  • Average mass436.325 Da
  • Monoisotopic mass436.096527 Da
  • ChemSpider ID13082476

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-O-Acryloyl-3,6-bis-O-(3-nitropropanoyl)-α-D-altropyranose [ACD/IUPAC Name]
2-O-Acryloyl-3,6-bis-O-(3-nitropropanoyl)-α-D-altropyranose [German] [ACD/IUPAC Name]
2-O-Acryloyl-3,6-bis-O-(3-nitropropanoyl)-α-D-altropyranose [French] [ACD/IUPAC Name]
α-D-Altropyranose, 2-O-(1-oxo-2-propen-1-yl)-, 3,6-bis(3-nitropropanoate) [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 650.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.8±6.0 kJ/mol
Flash Point: 347.3±31.5 °C
Index of Refraction: 1.546
Molar Refractivity: 91.6±0.4 cm3
#H bond acceptors: 15
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.94
ACD/LogD (pH 7.4): -0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.25
Polar Surface Area: 220 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 67.7±5.0 dyne/cm
Molar Volume: 289.0±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) =  -1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-014  (Modified Grain method)
    Subcooled liquid VP: 4.76E-012 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):  3.115e+004
       log Kow used: -1.90 (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
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-025  atm-m3/mole
   Group Method:   7.22E-030  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.801E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.90  (KowWin est)
  Log Kaw used:  -22.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0325
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9668  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1543  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0969
   Biowin6 (MITI Non-Linear Model):   0.6802
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4665
 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):  6.35E-010 Pa (4.76E-012 mm Hg)
  Log Koa (Koawin est  ): 20.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E+003 
       Octanol/air (Koa) model:  9.27E+007 
   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 = 100.1779 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.281 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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]:
  Total Kb for pH > 8 at 25 deg C :  3.172E-001  L/mol-sec
  Kb Half-Life at pH 8:      25.291  days   
  Kb Half-Life at pH 7:     252.914  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.90 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.501E+021  hours   (6.252E+019 days)
    Half-Life from Model Lake : 1.637E+022  hours   (6.821E+020 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       5.24e-012       2.52         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


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