ChemSpider 2D Image | 4-nitrophenyl alpha-D-glucoside | C12H15NO8

4-nitrophenyl α-D-glucoside

  • Molecular FormulaC12H15NO8
  • Average mass301.249 Da
  • Monoisotopic mass301.079773 Da
  • ChemSpider ID83922

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

223-189-3 [EINECS]
3767-28-0 [RN]
4-Nitrophenyl a-D-glucopyranoside
4-Nitrophenyl α-D-glucopyranoside [ACD/IUPAC Name]
4-nitrophenyl α-D-glucoside
4-Nitrophenyl-α-D-glucopyranosid [German] [ACD/IUPAC Name]
MFCD00064088 [MDL number]
p-Nitrophenyl α-D-glucopyranoside
α-D-Glucopyranoside de 4-nitrophényle [French] [ACD/IUPAC Name]
α-D-Glucopyranoside, 4-nitrophenyl [ACD/Index Name]
More...

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

N1377_SIGMA [DBID]
ZINC04282228 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 582.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 305.9±30.1 °C
Index of Refraction: 1.648
Molar Refractivity: 68.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.55
ACD/LogD (pH 5.5): -0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.36
ACD/LogD (pH 7.4): -0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.35
Polar Surface Area: 145 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 74.1±3.0 dyne/cm
Molar Volume: 188.4±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) =  -0.68
    Log Kow (Exper. database match) =  -0.44
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  -0.59
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  -0.39
       Exper. Ref:  Sangster (1993)
    Log Kow (Exper. database match) =  -0.18
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-013  (Modified Grain method)
    MP  (exp database):  209-213 deg C
    Subcooled liquid VP: 3.32E-011 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):  7007
       log Kow used: -0.18 (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 :   4.54E-018  atm-m3/mole
   Group Method:   1.62E-025  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.093E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.18  (exp database)
  Log Kaw used:  -15.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7186
   Biowin2 (Non-Linear Model)     :   0.3805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9369  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8899  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6141
   Biowin6 (MITI Non-Linear Model):   0.0440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9154
 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):  4.43E-009 Pa (3.32E-011 mm Hg)
  Log Koa (Koawin est  ): 15.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  678 
       Octanol/air (Koa) model:  873 
   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 =  64.7234 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.983 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: -0.18 (expkow database)

 Volatilization from Water:
    Henry LC:  4.54E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.238E+014  hours   (9.326E+012 days)
    Half-Life from Model Lake : 2.442E+015  hours   (1.017E+014 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       3.9e-006        3.97         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

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