ChemSpider 2D Image | N-(2-Methyl-5-nitrophenyl)pentopyranosylamine | C12H16N2O6

N-(2-Methyl-5-nitrophenyl)pentopyranosylamine

  • Molecular FormulaC12H16N2O6
  • Average mass284.265 Da
  • Monoisotopic mass284.100830 Da
  • ChemSpider ID2124970

More details:

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

2-(2-Methyl-5-nitro-phenylamino)-tetrahydro-pyran-3,4,5-triol
N-(2-Methyl-5-nitrophenyl)pentopyranosylamin [German] [ACD/IUPAC Name]
N-(2-Methyl-5-nitrophenyl)pentopyranosylamine [ACD/IUPAC Name]
N-(2-Méthyl-5-nitrophényl)pentopyranosylamine [French] [ACD/IUPAC Name]
Pentopyranosylamine, N-(2-methyl-5-nitrophenyl)- [ACD/Index Name]
2-(2-methyl-5-nitroanilino)oxane-3,4,5-triol
N-(2-Methyl-5-nitrophenyl)-β-D-xylopyranosylamine [ACD/IUPAC Name]

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

BAS 00238872 [DBID]
ZINC00058676 [DBID]
ZINC01514640 [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: 544.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 283.3±30.1 °C
    Index of Refraction: 1.698
    Molar Refractivity: 70.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.00
    ACD/LogD (pH 5.5): 0.64
    ACD/BCF (pH 5.5): 1.81
    ACD/KOC (pH 5.5): 53.13
    ACD/LogD (pH 7.4): 0.64
    ACD/BCF (pH 7.4): 1.81
    ACD/KOC (pH 7.4): 53.13
    Polar Surface Area: 128 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 73.5±3.0 dyne/cm
    Molar Volume: 181.5±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-012  (Modified Grain method)
    Subcooled liquid VP: 3.28E-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):  2607
       log Kow used: 0.89 (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 :   2.70E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.662E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -14.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2569
   Biowin2 (Non-Linear Model)     :   0.0071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6628  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1417
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1350
 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):  4.37E-008 Pa (3.28E-010 mm Hg)
  Log Koa (Koawin est  ): 15.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  68.6 
       Octanol/air (Koa) model:  1.73E+003 
   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 = 178.3199 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.720 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: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.656E+013  hours   (1.523E+012 days)
    Half-Life from Model Lake : 3.988E+014  hours   (1.662E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.24e-006       1.44         1000       
   Water     41.8            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement