ChemSpider 2D Image | 2-Chloro-4-nitrophenyl 2-acetamido-2-deoxy-beta-D-glucopyranoside | C14H17ClN2O8

2-Chloro-4-nitrophenyl 2-acetamido-2-deoxy-β-D-glucopyranoside

  • Molecular FormulaC14H17ClN2O8
  • Average mass376.746 Da
  • Monoisotopic mass376.067352 Da
  • ChemSpider ID113836
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

2-Acétamido-2-désoxy-β-D-glucopyranoside de 2-chloro-4-nitrophényle [French] [ACD/IUPAC Name]
2-Chlor-4-nitrophenyl-2-acetamido-2-desoxy-β-D-glucopyranosid [German] [ACD/IUPAC Name]
2-Chloro-4-nitrophenyl 2-acetamido-2-deoxy-β-D-glucopyranoside [ACD/IUPAC Name]
β-D-Glucopyranoside, 2-chloro-4-nitrophenyl 2-(acetylamino)-2-deoxy- [ACD/Index Name]
[103614-82-0] [RN]
103614-82-0 [RN]
2-chloro-4-nitrophenyl 2-(acetylamino)-2-deoxy-β-d-glucopyranoside
2-Chloro-4-nitrophenyl 2-acetamido-2-deoxy-b-D-glucopyranoside
2-Chloro-4-nitrophenyl-N-acetylglucosaminide
2-Chloro-4-nitrophenyl-N-acetyl-β-D-glucosaminide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 700.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 107.7±3.0 kJ/mol
    Flash Point: 377.7±32.9 °C
    Index of Refraction: 1.629
    Molar Refractivity: 84.4±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 0.63
    ACD/LogD (pH 5.5): 0.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 32.85
    ACD/LogD (pH 7.4): 0.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 32.85
    Polar Surface Area: 154 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 77.4±5.0 dyne/cm
    Molar Volume: 237.3±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) =  0.31
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  591.30  (Adapted Stein & Brown method)
        Melting Pt (deg C):  255.25  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.29E-017  (Modified Grain method)
        Subcooled liquid VP: 1.72E-014 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):  46.47
           log Kow used: 0.31 (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:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.07E-023  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.643E-019 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.31  (KowWin est)
      Log Kaw used:  -20.901  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.211
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5516
       Biowin2 (Non-Linear Model)     :   0.1190
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3493  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6916  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3533
       Biowin6 (MITI Non-Linear Model):   0.0033
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1717
     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):  2.29E-012 Pa (1.72E-014 mm Hg)
      Log Koa (Koawin est  ): 21.211
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.31E+006 
           Octanol/air (Koa) model:  3.99E+008 
       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 =  70.0435 E-12 cm3/molecule-sec
          Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.832 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: 0.31 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.07E-023 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.702E+019  hours   (1.542E+018 days)
        Half-Life from Model Lake : 4.038E+020  hours   (1.683E+019 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       3.8e-008        3.66         1000       
       Water     45.1            900          1000       
       Soil      54.8            1.8e+003     1000       
       Sediment  0.0883          8.1e+003     0          
         Persistence Time: 991 hr
    
    
    
    
                        

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