Deprecated ChemSpider Record

You have reached the page for a ChemSpider record that has been deprecated.

This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.

ChemSpider 2D Image | 1,2,4-triazolate | C3H2N3O2

1,2,4-triazolate

  • Molecular FormulaC3H2N3O2
  • Average mass112.067 Da
  • Monoisotopic mass112.015251 Da
  • ChemSpider ID5361596

  • Charge - Charge

More details:

Date of deprecation: 14:25, Dec 2, 2015
Reason for deprecation: Deprecate record: appears to be an example of a text-mining / name-to-structure conversion error - specifically relating to triazolate

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

1,2,4-triazolate
1H-1,2,4-Triazol-5-carboxylat [German] [ACD/IUPAC Name]
1H-1,2,4-Triazole-5-carboxylate [ACD/IUPAC Name]
1H-1,2,4-Triazole-5-carboxylate [French] [ACD/IUPAC Name]
1H-1,2,4-Triazole-5-carboxylic acid, ion(1-) [ACD/Index Name]
4928-87-4 [RN]
Cd 1,2,4-triazolate

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

ZINC01644976 [DBID]
ZINC04017405 [DBID]

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

Density:
Boiling Point: 444.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 222.7±24.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.24
ACD/LogD (pH 5.5): -2.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 82 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000171  (Modified Grain method)
    Subcooled liquid VP: 0.00105 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):  5.996e+005
       log Kow used: -0.88 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.243E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.88  (KowWin est)
  Log Kaw used:  -8.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8706
   Biowin2 (Non-Linear Model)     :   0.9787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0372  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7609
   Biowin6 (MITI Non-Linear Model):   0.8613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0062
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.14 Pa (0.00105 mm Hg)
  Log Koa (Koawin est  ): 8.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-005 
       Octanol/air (Koa) model:  2.57E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000773 
       Mackay model           :  0.00171 
       Octanol/air (Koa) model:  0.00205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5570 E-12 cm3/molecule-sec
      Half-Life =    19.202 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.857
      Log Koc:  0.895 

 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: -0.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.021E+007  hours   (8.423E+005 days)
    Half-Life from Model Lake : 2.205E+008  hours   (9.188E+006 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       0.000726        461          1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement