ChemSpider 2D Image | Tetrazolylglycine | C3H5N5O2

Tetrazolylglycine

  • Molecular FormulaC3H5N5O2
  • Average mass143.104 Da
  • Monoisotopic mass143.044327 Da
  • ChemSpider ID112321

More details:






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

1H-Tetrazole-5-acetic acid, α-amino- [ACD/Index Name]
Acide amino(1H-tétrazol-5-yl)acétique [French] [ACD/IUPAC Name]
Amino(1H-tetrazol-5-yl)acetic acid [ACD/IUPAC Name]
Amino(1H-tetrazol-5-yl)essigsäure [German] [ACD/IUPAC Name]
LY 285 265
Tet-glycine
Tetrazol-5-yl-gly
Tetrazolylglycine [Wiki]
(RS)-(Tetrazol-5-yl)glycine
138199-51-6 [RN]
More...

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

C13738 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 447.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 224.2±31.5 °C
Index of Refraction: 1.670
Molar Refractivity: 29.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.99
ACD/LogD (pH 5.5): -4.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 145.5±3.0 dyne/cm
Molar Volume: 79.3±3.0 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) =  -5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-008  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  1e+006
       log Kow used: -5.35 (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:
       Aliphatic Amines-acid
       Benzyl Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.220E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.35  (KowWin est)
  Log Kaw used:  -12.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9059
   Biowin2 (Non-Linear Model)     :   0.9388
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2720  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0701  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4911
   Biowin6 (MITI Non-Linear Model):   0.3792
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2332
 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):  0.00204 Pa (1.53E-005 mm Hg)
  Log Koa (Koawin est  ): 7.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00147 
       Octanol/air (Koa) model:  2.61E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0504 
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  0.000208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2887 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0779 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18
      Log Koc:  1.255 

 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: -5.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   6.8E+010  hours   (2.833E+009 days)
    Half-Life from Model Lake : 7.418E+011  hours   (3.091E+010 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       4.08e-007       7.27         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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