ChemSpider 2D Image | Ethyl 4-{[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]amino}benzoate | C12H13N5O4

Ethyl 4-{[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]amino}benzoate

  • Molecular FormulaC12H13N5O4
  • Average mass291.263 Da
  • Monoisotopic mass291.096741 Da
  • ChemSpider ID593087

More details:

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

4-{[(3-Nitro-1H-1,2,4-triazol-1-yl)méthyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-{[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]amino}benzoate [ACD/IUPAC Name]
Ethyl-4-{[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]amino}benzoat [German] [ACD/IUPAC Name]
4-[(3-Nitro-[1,2,4]triazol-1-ylmethyl)-amino]-benzoic acid ethyl ester
ethyl 4-{[(3-nitro-1,2,4-triazolyl)methyl]amino}benzoate

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

A2771/0117391 [DBID]
ZINC00045652 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 559.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 291.9±32.9 °C
Index of Refraction: 1.649
Molar Refractivity: 73.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 4.08
ACD/KOC (pH 5.5): 95.20
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 4.08
ACD/KOC (pH 7.4): 95.20
Polar Surface Area: 115 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 60.9±7.0 dyne/cm
Molar Volume: 202.0±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-008  (Modified Grain method)
    Subcooled liquid VP: 2.39E-006 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):  626.6
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3016.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.933E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -11.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2443
   Biowin2 (Non-Linear Model)     :   0.1879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3912  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0156
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0113
 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):  0.000319 Pa (2.39E-006 mm Hg)
  Log Koa (Koawin est  ): 12.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00941 
       Octanol/air (Koa) model:  1.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.254 
       Mackay model           :  0.43 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1502 E-12 cm3/molecule-sec
      Half-Life =     0.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.315 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.342 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1413
      Log Koc:  3.150 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.194E-004  L/mol-sec
  Kb Half-Life at pH 8:      35.456  years  
  Kb Half-Life at pH 7:     354.562  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.159 (BCF = 1.443)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.601E+010  hours   (6.672E+008 days)
    Half-Life from Model Lake : 1.747E+011  hours   (7.279E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.14e-006       10.6         1000       
   Water     39.2            900          1000       
   Soil      60.7            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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