ChemSpider 2D Image | 4-Nitrophenyl 2-O-alpha-D-mannopyranosyl-alpha-D-mannopyranoside | C18H25NO13

4-Nitrophenyl 2-O-α-D-mannopyranosyl-α-D-mannopyranoside

  • Molecular FormulaC18H25NO13
  • Average mass463.390 Da
  • Monoisotopic mass463.132599 Da
  • ChemSpider ID166590

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2R,3S,4S,5S,6R)-2-(((2R,3S,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)tetrahydro-2H-pyran-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
2-O-α-D-Mannopyranosyl-α-D-mannopyranoside de 4-nitrophényle [French] [ACD/IUPAC Name]
4-Nitrophenyl 2-O-α-D-mannopyranosyl-α-D-mannopyranoside [ACD/IUPAC Name]
4-Nitrophenyl-2-O-α-D-mannopyranosyl-α-D-mannopyranosid [German] [ACD/IUPAC Name]
68462-57-7 [RN]
Para-nitrophenyl 2-O-α-D-mannopyranosyl-α-D-mannopyranoside
α-D-Mannopyranoside, 4-nitrophenyl 2-O-α-D-mannopyranosyl- [ACD/Index Name]
[68462-57-7] [RN]
4-?nitrophenyl 2-?O-??-?D-?mannopyranosyl-?-?D-?Mannopyranoside
4-NITROPHENYL 2-O-(A-D-MANNOPYRANOSYL)-A-D-MANNOPYRANOSIDE
More...

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

    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: -1.81
    ACD/LogD (pH 5.5): -1.67
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.93
    ACD/LogD (pH 7.4): -1.67
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.93
    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) =  -2.20
    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

    Click to predict properties on the Chemicalize site


    Advertisement