ChemSpider 2D Image | MFCD00069845 | C18H25NO13

MFCD00069845

  • Molecular FormulaC18H25NO13
  • Average mass463.390 Da
  • Monoisotopic mass463.132599 Da
  • ChemSpider ID144765
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

3482-57-3 [RN]
4-Nitrophenyl 4-O-β-D-glucopyranosyl-β-D-glucopyranoside [ACD/IUPAC Name]
4-Nitrophenyl b-D-cellobioside
4-Nitrophenyl β-D-cellobioside
4-Nitrophenyl β-D-cellobioside
4-Nitrophenyl-4-O-β-D-glucopyranosyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
4-O-β-D-Glucopyranosyl-β-D-glucopyranoside de 4-nitrophényle [French] [ACD/IUPAC Name]
MFCD00069845
p-Nitrophenyl β-D-cellobioside
β-D-Glucopyranoside, 4-nitrophenyl 4-O-β-D-glucopyranosyl- [ACD/Index Name]
More...

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

100234 [DBID]
N5759_SIGMA [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 795.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 121.3±3.0 kJ/mol
    Flash Point: 435.0±32.9 °C
    Index of Refraction: 1.671
    Molar Refractivity: 101.8±0.4 cm3
    #H bond acceptors: 14
    #H bond donors: 7
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 2
    ACD/LogP: -1.87
    ACD/LogD (pH 5.5): -1.75
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.68
    ACD/LogD (pH 7.4): -1.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.68
    Polar Surface Area: 224 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 100.9±5.0 dyne/cm
    Molar Volume: 272.2±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) =  -2.92
        Log Kow (Exper. database match) =  -1.39
           Exper. Ref:  Hansch,C et al. (1995)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  703.85  (Adapted Stein & Brown method)
        Melting Pt (deg C):  307.82  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.56E-021  (Modified Grain method)
        Subcooled liquid VP: 2.3E-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):  7682
           log Kow used: -1.39 (expkow database)
           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 :   2.09E-025  atm-m3/mole
       Group Method:   9.95E-044  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.238E-025 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.39  (exp database)
      Log Kaw used:  -23.068  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.678
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4228
       Biowin2 (Non-Linear Model)     :   0.0018
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0412  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0248  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7297
       Biowin6 (MITI Non-Linear Model):   0.0056
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.0224
     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):  3.07E-016 Pa (2.3E-018 mm Hg)
      Log Koa (Koawin est  ): 21.678
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.78E+009 
           Octanol/air (Koa) model:  1.17E+009 
       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 = 134.2502 E-12 cm3/molecule-sec
          Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.956 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: -1.39 (expkow database)
    
     Volatilization from Water:
        Henry LC:  2.09E-025 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  6.03E+021  hours   (2.513E+020 days)
        Half-Life from Model Lake : 6.579E+022  hours   (2.741E+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       4.53e-006       1.91         1000       
       Water     39              360          1000       
       Soil      60.9            720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

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