ChemSpider 2D Image | [(2E)-1-Methyl-3-(2,4,6-trichlorophenyl)-2-triazen-1-yl]methyl beta-D-glucopyranosiduronic acid | C14H16Cl3N3O7

[(2E)-1-Methyl-3-(2,4,6-trichlorophenyl)-2-triazen-1-yl]methyl β-D-glucopyranosiduronic acid

  • Molecular FormulaC14H16Cl3N3O7
  • Average mass444.652 Da
  • Monoisotopic mass443.005371 Da
  • ChemSpider ID2300655

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[(2E)-1-Methyl-3-(2,4,6-trichlorophenyl)-2-triazen-1-yl]methyl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
[(2E)-1-Methyl-3-(2,4,6-trichlorphenyl)-2-triazen-1-yl]methyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de [(2E)-1-méthyl-3-(2,4,6-trichlorophényl)-2-triazén-1-yl]méthyle [French] [ACD/IUPAC Name]
β-D-Glucopyranosiduronic acid, [(2E)-1-methyl-3-(2,4,6-trichlorophenyl)-2-triazen-1-yl]methyl [ACD/Index Name]
(1-Methyl-3-(2,4,6-trichlorophenyl)-2-triazeno)methyl-β-D-glucopyranoside uronic acid
72040-50-7 [RN]
Glucopyranosiduronic acid, 1-((1-methyl-3-(2,4,6-trichlorophenyl)-2-triazeno)methyl)-, β-D-
β-D-Glucopyranosiduronic acid, (1-methyl-3-(2,4,6-trichlorophenyl)-2-triazenyl)methyl

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

Density: 1.8±0.1 g/cm3
Boiling Point: 666.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.0±3.0 kJ/mol
Flash Point: 357.0±34.3 °C
Index of Refraction: 1.672
Molar Refractivity: 92.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.70
ACD/LogD (pH 5.5): -1.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 144 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 65.6±7.0 dyne/cm
Molar Volume: 247.6±7.0 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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28E-017  (Modified Grain method)
    Subcooled liquid VP: 2.77E-014 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):  21.3
       log Kow used: 2.66 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.549E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -19.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1572
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4239  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2038
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3474
 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):  3.69E-012 Pa (2.77E-014 mm Hg)
  Log Koa (Koawin est  ): 22.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12E+005 
       Octanol/air (Koa) model:  2.74E+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 = 105.9277 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.212 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: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  1E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.235E+018  hours   (5.144E+016 days)
    Half-Life from Model Lake : 1.347E+019  hours   (5.612E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       4.39e-007       2.42         1000       
   Water     14.7            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.163           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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