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Search term: MF = 'C_{11}H_{10}N_{4}O_{5}'
ChemSpider 2D Image | 5-(Methoxymethyl)-1-(4-nitrophenyl)-1H-1,2,3-triazole-4-carboxylic acid | C11H10N4O5

5-(Methoxymethyl)-1-(4-nitrophenyl)-1H-1,2,3-triazole-4-carboxylic acid

  • Molecular FormulaC11H10N4O5
  • Average mass278.221 Da
  • Monoisotopic mass278.065125 Da
  • ChemSpider ID2030148

More details:

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

1H-1,2,3-Triazole-4-carboxylic acid, 5-(methoxymethyl)-1-(4-nitrophenyl)- [ACD/Index Name]
5-(Methoxymethyl)-1-(4-nitrophenyl)-1H-1,2,3-triazol-4-carbonsäure [German] [ACD/IUPAC Name]
5-(Methoxymethyl)-1-(4-nitrophenyl)-1H-1,2,3-triazole-4-carboxylic acid [ACD/IUPAC Name]
Acide 5-(méthoxyméthyl)-1-(4-nitrophényl)-1H-1,2,3-triazole-4-carboxylique [French] [ACD/IUPAC Name]
401571-48-0 [RN]
5-(methoxymethyl)-1-(4-nitrophenyl)-1H-1,2,3-triazole-4-carboxylic acid (en)
5-(methoxymethyl)-1-(4-nitrophenyl)triazole-4-carboxylic acid
AC1MCOTC
AGN-PC-0KKGJW
AKOS004904303
More...

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 512.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 263.6±32.9 °C
    Index of Refraction: 1.671
    Molar Refractivity: 66.8±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.95
    ACD/LogD (pH 5.5): -1.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.77
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 123 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 67.5±7.0 dyne/cm
    Molar Volume: 178.5±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.79E-009  (Modified Grain method)
    Subcooled liquid VP: 4.23E-007 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):  1830
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11257 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 :   5.60E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.558E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -15.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1395
   Biowin2 (Non-Linear Model)     :   0.0115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4939  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3360  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0529
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1617
 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):  5.64E-005 Pa (4.23E-007 mm Hg)
  Log Koa (Koawin est  ): 16.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0532 
       Octanol/air (Koa) model:  4.9E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.658 
       Mackay model           :  0.81 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5704 E-12 cm3/molecule-sec
      Half-Life =     1.413 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.955 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.734 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112
      Log Koc:  2.049 

 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: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.744E+014  hours   (7.266E+012 days)
    Half-Life from Model Lake : 1.902E+015  hours   (7.927E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.77e-010       33.9         1000       
   Water     43.5            900          1000       
   Soil      56.4            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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