ChemSpider 2D Image | 4-Nitrophenyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside | C18H25NO12

4-Nitrophenyl 2-O-(6-deoxy-α-L-galactopyranosyl)-β-D-galactopyranoside

  • Molecular FormulaC18H25NO12
  • Average mass447.391 Da
  • Monoisotopic mass447.137665 Da
  • ChemSpider ID170195
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

2-O-(6-Désoxy-α-L-galactopyranosyl)-β-D-galactopyranoside de 4-nitrophényle [French] [ACD/IUPAC Name]
4-Nitrophenyl 2-O-(6-deoxy-α-L-galactopyranosyl)-β-D-galactopyranoside [ACD/IUPAC Name]
4-Nitrophenyl-2-O-(6-desoxy-α-L-galactopyranosyl)-β-D-galactopyranosid [German] [ACD/IUPAC Name]
66347-27-1 [RN]
β-D-Galactopyranoside, 4-nitrophenyl 2-O-(6-deoxy-α-L-galactopyranosyl)- [ACD/Index Name]
[66347-27-1]
4-Nitrophenyl 2-O-(a-L-fucopyranosyl)-b-D-galactopyranoside
4-Nitrophenyl 2-O-(α-L-fucopyranosyl)-β-D-galactopyranoside
4-Nitrophenyl2-O-(6-deoxy-?-L-galactopyranosyl)-?-D-galactopyranoside
4-Nitrophenyl-2-O-(α-L-fucopyranosyl)-β-D-galactopyranoside
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 740.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.4±3.0 kJ/mol
Flash Point: 401.7±32.9 °C
Index of Refraction: 1.649
Molar Refractivity: 100.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.39
ACD/LogD (pH 5.5): -0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.65
ACD/LogD (pH 7.4): -0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.65
Polar Surface Area: 204 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 89.5±5.0 dyne/cm
Molar Volume: 274.9±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) =  -1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.08E-020  (Modified Grain method)
    Subcooled liquid VP: 7.41E-017 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):  2.18e+004
       log Kow used: -1.80 (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 :   5.71E-024  atm-m3/mole
   Group Method:   8.68E-039  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.452E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.80  (KowWin est)
  Log Kaw used:  -21.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2717
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9166  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9185  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5672
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7841
 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):  9.88E-015 Pa (7.41E-017 mm Hg)
  Log Koa (Koawin est  ): 19.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04E+008 
       Octanol/air (Koa) model:  1.67E+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 = 126.9088 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.011 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: -1.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.169E+020  hours   (9.037E+018 days)
    Half-Life from Model Lake : 2.366E+021  hours   (9.858E+019 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       3.38e-006       2.02         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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