ChemSpider 2D Image | 4-nitrophenyl alpha-L-fucoside | C12H15NO7

4-nitrophenyl α-L-fucoside

  • Molecular FormulaC12H15NO7
  • Average mass285.250 Da
  • Monoisotopic mass285.084839 Da
  • ChemSpider ID74431

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

10231-84-2 [RN]
233-553-3 [EINECS]
4-Nitrophenyl 6-deoxy-α-L-galactopyranoside [ACD/IUPAC Name]
4-Nitrophenyl a-L-fucopyranoside
4-nitrophenyl α-L-fucoside
4-Nitrophenyl-6-desoxy-α-L-galactopyranosid [German] [ACD/IUPAC Name]
6-Désoxy-α-L-galactopyranoside de 4-nitrophényle [French] [ACD/IUPAC Name]
α-L-Galactopyranoside, 4-nitrophenyl 6-deoxy- [ACD/Index Name]
(2S,3S,4R,5S,6S)-2-METHYL-6-(4-NITROPHENOXY)OXANE-3,4,5-TRIOL
(2S,3S,4R,5S,6S)-2-Methyl-6-(4-nitrophenoxy)tetrahydro-2H-pyran-3,4,5-triol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 515.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 265.5±30.1 °C
Index of Refraction: 1.624
Molar Refractivity: 67.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.01
ACD/KOC (pH 5.5): 34.96
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.01
ACD/KOC (pH 7.4): 34.96
Polar Surface Area: 125 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 189.8±3.0 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) =  -0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-011  (Modified Grain method)
    Subcooled liquid VP: 8.64E-010 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):  1.055e+004
       log Kow used: -0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5333e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-016  atm-m3/mole
   Group Method:   1.41E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.906E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.28  (KowWin est)
  Log Kaw used:  -14.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5674
   Biowin2 (Non-Linear Model)     :   0.2013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8123  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7835  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4515
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6770
 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):  1.15E-007 Pa (8.64E-010 mm Hg)
  Log Koa (Koawin est  ): 14.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26 
       Octanol/air (Koa) model:  25.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.3819 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.237 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (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: -0.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.975E+012  hours   (3.323E+011 days)
    Half-Life from Model Lake :   8.7E+013  hours   (3.625E+012 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       3.78e-006       4.47         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr

Click to predict properties on the Chemicalize site


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