ChemSpider 2D Image | 1H-Benzotriazol-5-ylacetic acid | C8H7N3O2

1H-Benzotriazol-5-ylacetic acid

  • Molecular FormulaC8H7N3O2
  • Average mass177.160 Da
  • Monoisotopic mass177.053833 Da
  • ChemSpider ID14979459

More details:






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

1H-1,2,3-Benzotriazole-5-acetic acid [ACD/Index Name]
1H-Benzotriazol-5-ylacetic acid [ACD/IUPAC Name]
1H-Benzotriazol-5-ylessigsäure [German] [ACD/IUPAC Name]
Acide 1H-benzotriazol-5-ylacétique [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 519.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 268.0±23.2 °C
Index of Refraction: 1.722
Molar Refractivity: 45.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.07
ACD/LogD (pH 7.4): -2.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 79 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 90.9±3.0 dyne/cm
Molar Volume: 115.8±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) =  -0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-007  (Modified Grain method)
    Subcooled liquid VP: 9.72E-006 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):  6.14e+005
       log Kow used: -0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2399e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzotriazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.352E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.75  (KowWin est)
  Log Kaw used:  -10.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7906
   Biowin2 (Non-Linear Model)     :   0.8472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0974  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9092  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3352
   Biowin6 (MITI Non-Linear Model):   0.2282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6148
 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):  0.0013 Pa (9.72E-006 mm Hg)
  Log Koa (Koawin est  ): 9.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00231 
       Octanol/air (Koa) model:  0.000889 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0772 
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  0.0664 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8792 E-12 cm3/molecule-sec
      Half-Life =     3.715 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  157.6
      Log Koc:  2.198 

 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: -0.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.494E+008  hours   (2.706E+007 days)
    Half-Life from Model Lake : 7.084E+009  hours   (2.952E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.12e-005       89.2         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr




                    

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