ChemSpider 2D Image | 1-[(3-Nitro-1H-1,2,4-triazol-1-yl)acetyl]-4-piperidinecarboxamide | C10H14N6O4

1-[(3-Nitro-1H-1,2,4-triazol-1-yl)acetyl]-4-piperidinecarboxamide

  • Molecular FormulaC10H14N6O4
  • Average mass282.256 Da
  • Monoisotopic mass282.107666 Da
  • ChemSpider ID4463692

More details:

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

1-[(3-Nitro-1H-1,2,4-triazol-1-yl)acetyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[(3-Nitro-1H-1,2,4-triazol-1-yl)acetyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[2-(3-Nitro-1H-1,2,4-triazol-1-yl)acétyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[2-(3-nitro-1H-1,2,4-triazol-1-yl)acetyl]- [ACD/Index Name]
1-[(3-nitro-1H-1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxamide
1-[2-(3-Nitro-[1,2,4]triazol-1-yl)-acetyl]-piperidine-4-carboxylic acid amide
1-[2-(3-nitro-1,2,4-triazolyl)acetyl]piperidine-4-carboxamide

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

A4009/0170950 [DBID]
ZINC04770297 [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: 679.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 365.0±34.3 °C
Index of Refraction: 1.748
Molar Refractivity: 66.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -1.87
ACD/LogD (pH 5.5): -1.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.54
ACD/LogD (pH 7.4): -1.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.54
Polar Surface Area: 140 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 87.4±7.0 dyne/cm
Molar Volume: 164.4±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) =  -1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-010  (Modified Grain method)
    Subcooled liquid VP: 3.41E-008 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):  1.072e+004
       log Kow used: -1.80 (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 :   2.34E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.254E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.80  (KowWin est)
  Log Kaw used:  -15.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7284
   Biowin2 (Non-Linear Model)     :   0.8670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2974  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0871
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0238
 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):  4.55E-006 Pa (3.41E-008 mm Hg)
  Log Koa (Koawin est  ): 13.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.66 
       Octanol/air (Koa) model:  4.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2954 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.352 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1432
      Log Koc:  3.156 

 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: -1.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.204E+013  hours   (1.752E+012 days)
    Half-Life from Model Lake : 4.586E+014  hours   (1.911E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.22e-008       6.7          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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