ChemSpider 2D Image | (5-Amino-2H-tetrazol-2-yl)acetic acid | C3H5N5O2

(5-Amino-2H-tetrazol-2-yl)acetic acid

  • Molecular FormulaC3H5N5O2
  • Average mass143.104 Da
  • Monoisotopic mass143.044327 Da
  • ChemSpider ID3125807

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

(5-amino-1,2,3,4-tetrazol-2-yl)acetic acid
(5-amino-2H-tetraazol-2-yl)acetic acid
(5-Amino-2H-tetrazol-2-yl)acetic acid [ACD/IUPAC Name]
(5-Amino-2H-tetrazol-2-yl)essigsäure [German] [ACD/IUPAC Name]
2-(5-Amino-2H-1,2,3,4-tetrazol-2-yl)acetic acid
21743-72-6 [RN]
2H-Tetrazole-2-acetic acid, 5-amino- [ACD/Index Name]
Acide (5-amino-2H-tétrazol-2-yl)acétique [French] [ACD/IUPAC Name]
(5-Aminotetrazol-2-yl)acetic acid
(5-Amino-tetrazol-2-yl)-acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03419553 [DBID]
ZERO/005079 [DBID]

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

    Density: 2.1±0.1 g/cm3
    Boiling Point: 486.1±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 247.8±29.3 °C
    Index of Refraction: 1.849
    Molar Refractivity: 30.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.66
    ACD/LogD (pH 5.5): -3.58
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.93
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 107 Å2
    Polarizability: 12.1±0.5 10-24cm3
    Surface Tension: 121.6±7.0 dyne/cm
    Molar Volume: 68.4±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) =  -2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000406 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):  1e+006
       log Kow used: -2.89 (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:
       Aromatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.327E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.89  (KowWin est)
  Log Kaw used:  -11.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5184
   Biowin2 (Non-Linear Model)     :   0.4287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1126  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9185  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3593
   Biowin6 (MITI Non-Linear Model):   0.2196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7710
 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):  0.0541 Pa (0.000406 mm Hg)
  Log Koa (Koawin est  ): 8.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.54E-005 
       Octanol/air (Koa) model:  0.000225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.002 
       Mackay model           :  0.00441 
       Octanol/air (Koa) model:  0.0177 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7413 E-12 cm3/molecule-sec
      Half-Life =     1.587 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00321 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -2.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.042E+010  hours   (8.508E+008 days)
    Half-Life from Model Lake : 2.228E+011  hours   (9.282E+009 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       8.1e-007        38.1         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


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