Found 89 results

Search term: MF = 'C_{14}H_{11}N_{5}O_{6}'
ChemSpider 2D Image | 2-{5-[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]-3-nitro-1H-1,2,4-triazol-1-yl}acetamide | C14H11N5O6

2-{5-[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]-3-nitro-1H-1,2,4-triazol-1-yl}acetamide

  • Molecular FormulaC14H11N5O6
  • Average mass345.267 Da
  • Monoisotopic mass345.070923 Da
  • ChemSpider ID1665888

More details:

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

1H-1,2,4-Triazole-1-acetamide, 5-[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-3-nitro- [ACD/Index Name]
2-{5-[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]-3-nitro-1H-1,2,4-triazol-1-yl}acetamid [German] [ACD/IUPAC Name]
2-{5-[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]-3-nitro-1H-1,2,4-triazol-1-yl}acetamide [ACD/IUPAC Name]
2-{5-[(4-Méthyl-2-oxo-2H-chromén-7-yl)oxy]-3-nitro-1H-1,2,4-triazol-1-yl}acétamide [French] [ACD/IUPAC Name]
2-[5-(4-methyl-2-oxochromen-7-yloxy)-3-nitro-1,2,4-triazolyl]acetamide

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

A3573/0151615 [DBID]
ZINC02875383 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 711.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.1±3.0 kJ/mol
Flash Point: 384.3±35.7 °C
Index of Refraction: 1.741
Molar Refractivity: 81.4±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.28
ACD/KOC (pH 5.5): 41.62
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.28
ACD/KOC (pH 7.4): 41.62
Polar Surface Area: 155 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 78.1±7.0 dyne/cm
Molar Volume: 201.5±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) =  -0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.23E-013  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  153.4
       log Kow used: -0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65623 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.437E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.08  (KowWin est)
  Log Kaw used:  -14.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7944
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2945  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7527  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2375
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0563
 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):  3.11E-008 Pa (2.33E-010 mm Hg)
  Log Koa (Koawin est  ): 14.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  96.6 
       Octanol/air (Koa) model:  104 
   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 = 201.4705 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.315001 E-17 cm3/molecule-sec
      Half-Life =     0.123 Days (at 7E11 mol/cm3)
      Half-Life =      2.953 Hrs
   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    :  2001
      Log Koc:  3.301 

 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: -0.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.271E+013  hours   (9.463E+011 days)
    Half-Life from Model Lake : 2.478E+014  hours   (1.032E+013 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       4.31e-006       0.89         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

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