ChemSpider 2D Image | 2,4-DINITROPHENYL 2-DEOXY-2-FLUORO-BETA-D-ALLOPYRANOSIDE | C12H13FN2O9

2,4-DINITROPHENYL 2-DEOXY-2-FLUORO-β-D-ALLOPYRANOSIDE

  • Molecular FormulaC12H13FN2O9
  • Average mass348.238 Da
  • Monoisotopic mass348.060516 Da
  • ChemSpider ID392924
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

111495-86-4 [RN]
2,4-DINITROPHENYL 2-DEOXY-2-FLUORO-β-D-ALLOPYRANOSIDE
2,4-Dinitrophenyl 2-deoxy-2-fluoro-β-D-glucopyranoside [ACD/IUPAC Name]
2,4-Dinitrophenyl 2-fluoro-2-deoxy-β-D-glucopyranoside
2,4-Dinitrophenyl-2-desoxy-2-fluor-β-D-glucopyranosid [German] [ACD/IUPAC Name]
2-Désoxy-2-fluoro-β-D-glucopyranoside de 2,4-dinitrophényle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 2,4-dinitrophenyl 2-deoxy-2-fluoro- [ACD/Index Name]
(2R,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol
(2R,3S,4S,5R,6S)-6-(2,4-Dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)tetrahydro-2H-pyran-3,4-diol
[111495-86-4]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D1791_SIGMA [DBID]
EU-0100376 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 615.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 326.2±31.5 °C
Index of Refraction: 1.624
Molar Refractivity: 72.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.58
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.09
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.09
Polar Surface Area: 171 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 82.0±5.0 dyne/cm
Molar Volume: 205.8±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) =  -0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.06E-014  (Modified Grain method)
    Subcooled liquid VP: 9.06E-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):  2856
       log Kow used: -0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.74E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.293E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.05  (KowWin est)
  Log Kaw used:  -16.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2324
   Biowin2 (Non-Linear Model)     :   0.0083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5035  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5843  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1347
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6640
 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):  1.21E-009 Pa (9.06E-012 mm Hg)
  Log Koa (Koawin est  ): 16.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48E+003 
       Octanol/air (Koa) model:  5.5E+003 
   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 =  20.7715 E-12 cm3/molecule-sec
      Half-Life =     0.515 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.179 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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: -0.05 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.122E+015  hours   (4.674E+013 days)
    Half-Life from Model Lake : 1.224E+016  hours   (5.099E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.9e-006        12.4         1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 981 hr




                    

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