ChemSpider 2D Image | 5-Methoxy-1-methyl-3-nitro-1H-1,2,4-triazole | C4H6N4O3

5-Methoxy-1-methyl-3-nitro-1H-1,2,4-triazole

  • Molecular FormulaC4H6N4O3
  • Average mass158.115 Da
  • Monoisotopic mass158.043991 Da
  • ChemSpider ID4457335

More details:

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

1H-1,2,4-Triazole, 5-methoxy-1-methyl-3-nitro- [ACD/Index Name]
5-Methoxy-1-methyl-3-nitro-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
5-Methoxy-1-methyl-3-nitro-1H-1,2,4-triazole [ACD/IUPAC Name]
5-Méthoxy-1-méthyl-3-nitro-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
5-methoxy-1-methyl-3-nitro-1,2,4-triazole

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

A3809/0161685 [DBID]
ZINC04720950 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 341.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 160.1±23.2 °C
Index of Refraction: 1.631
Molar Refractivity: 35.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.26
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.37
ACD/LogD (pH 7.4): 0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.37
Polar Surface Area: 86 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 62.3±7.0 dyne/cm
Molar Volume: 98.7±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00328  (Modified Grain method)
    Subcooled liquid VP: 0.0127 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):  9094
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0498e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.504E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -6.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4991
   Biowin2 (Non-Linear Model)     :   0.6232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6220  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5884  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2502
   Biowin6 (MITI Non-Linear Model):   0.0439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6409
 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):  1.69 Pa (0.0127 mm Hg)
  Log Koa (Koawin est  ): 7.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-006 
       Octanol/air (Koa) model:  3E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-005 
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  0.00024 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0656 E-12 cm3/molecule-sec
      Half-Life =    10.038 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  121.8
      Log Koc:  2.085 

 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: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  7.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.674E+004  hours   (4031 days)
    Half-Life from Model Lake : 1.056E+006  hours   (4.398E+004 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       0.103           241          1000       
   Water     44.2            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 991 hr

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