ChemSpider 2D Image | 1,2-Dihydro-5-methoxy-3H-1,2,4-triazol-3-one | C3H5N3O2

1,2-Dihydro-5-methoxy-3H-1,2,4-triazol-3-one

  • Molecular FormulaC3H5N3O2
  • Average mass115.091 Da
  • Monoisotopic mass115.038177 Da
  • ChemSpider ID9655244

More details:

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

1,2-Dihydro-5-methoxy-3H-1,2,4-triazol-3-one
3H-1,2,4-Triazol-3-one, 1,2-dihydro-5-methoxy- [ACD/Index Name]
51291-82-8 [RN]
5-Methoxy-1,2-dihydro-3H-1,2,4-triazol-3-on [German] [ACD/IUPAC Name]
5-Methoxy-1,2-dihydro-3H-1,2,4-triazol-3-one [ACD/IUPAC Name]
5-Méthoxy-1,2-dihydro-3H-1,2,4-triazol-3-one [French] [ACD/IUPAC Name]
3H-1,2,4-TRIAZOL-3-ONE,1,2-DIHYDRO-5-METHOXY-
5-METHOXY-1,2-DIHYDRO-1,2,4-TRIAZOL-3-ONE
5-Methoxy-1H-1,2,4-triazol-3(2H)-one
5-Methoxy-2,4-dihydro-1,2,4-triazol-3-one
More...

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.646
Molar Refractivity: 25.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.09
ACD/LogD (pH 5.5): -0.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.10
ACD/LogD (pH 7.4): -0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.72
Polar Surface Area: 63 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 59.9±7.0 dyne/cm
Molar Volume: 69.0±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) =  -2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.11E-006  (Modified Grain method)
    Subcooled liquid VP: 8.56E-005 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):  8.783e+005
       log Kow used: -2.62 (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:
       Esters
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.226E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.62  (KowWin est)
  Log Kaw used:  -9.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6928
   Biowin2 (Non-Linear Model)     :   0.7981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9448  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6817  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0028
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  0.0114 Pa (8.56E-005 mm Hg)
  Log Koa (Koawin est  ): 6.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000263 
       Octanol/air (Koa) model:  1.73E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0094 
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  0.000138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.8296 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.980 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.59
      Log Koc:  1.269 

 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: -2.62 (estimated)

 Volatilization from Water:
    Henry LC:  8.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.54E+007  hours   (3.142E+006 days)
    Half-Life from Model Lake : 8.226E+008  hours   (3.427E+007 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       0.000198        3.96         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement