ChemSpider 2D Image | 1H-Benzotriazol-4-ol | C6H5N3O

1H-Benzotriazol-4-ol

  • Molecular FormulaC6H5N3O
  • Average mass135.123 Da
  • Monoisotopic mass135.043259 Da
  • ChemSpider ID10607767

More details:






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

1H-1,2,3-Benzotriazol-4-ol [ACD/Index Name]
1H-1,2,3-Benzotriazol-7-ol [ACD/Index Name]
1H-Benzotriazol-4-ol [ACD/IUPAC Name]
1H-Benzotriazol-4-ol [German] [ACD/IUPAC Name]
1H-Benzotriazol-4-ol [French] [ACD/IUPAC Name]
1H-Benzotriazol-7-ol [ACD/IUPAC Name]
1H-Benzotriazol-7-ol [German] [ACD/IUPAC Name]
1H-Benzotriazol-7-ol [French] [ACD/IUPAC Name]
26725-51-9 [RN]
4-Hydroxy-1H-benzotriazole
More...

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

MFCD06247735 [DBID]
632791_ALDRICH [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-35349]
    • Safety:

      20/21/22 Novochemy [NC-35349]
      20/21/36/37/39 Novochemy [NC-35349]
      26-37 Alfa Aesar H25843
      36/37/38 Alfa Aesar H25843
      GHS07; GHS09 Novochemy [NC-35349]
      H315-H319-H335 Alfa Aesar H25843
      H332; H403 Novochemy [NC-35349]
      Harmful/Irritant SynQuest 4H01-1-P9, 68626
      IRRITANT Alfa Aesar H25843
      IRRITANT Matrix Scientific 007249
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-35349]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H25843
      R20/21/22,R36/37/38 SynQuest 4H01-1-P9, 68626
      R52/53 Novochemy [NC-35349]
      S13,S22,S24/25,S26,S36/37/39,S45 SynQuest 4H01-1-P9, 68626
      Warning Alfa Aesar H25843
      Warning Novochemy [NC-35349]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H25843

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

Density: 1.6±0.1 g/cm3
Boiling Point: 473.0±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 239.9±21.2 °C
Index of Refraction: 1.786
Molar Refractivity: 36.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.96
ACD/KOC (pH 5.5): 92.92
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.43
ACD/KOC (pH 7.4): 57.01
Polar Surface Area: 62 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 99.6±3.0 dyne/cm
Molar Volume: 86.7±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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.99E-006  (Modified Grain method)
    Subcooled liquid VP: 7.25E-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):  8.641e+004
       log Kow used: 0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7677e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.644E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (KowWin est)
  Log Kaw used:  -9.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7990
   Biowin2 (Non-Linear Model)     :   0.8806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9569  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3990
   Biowin6 (MITI Non-Linear Model):   0.3714
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6305
 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):  0.00967 Pa (7.25E-005 mm Hg)
  Log Koa (Koawin est  ): 9.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00031 
       Octanol/air (Koa) model:  0.00192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0111 
       Mackay model           :  0.0242 
       Octanol/air (Koa) model:  0.133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2323 E-12 cm3/molecule-sec
      Half-Life =     0.621 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.448 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1647
      Log Koc:  3.217 

 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: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.448E+007  hours   (1.853E+006 days)
    Half-Life from Model Lake : 4.853E+008  hours   (2.022E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000355        14.9         1000       
   Water     36.6            360          1000       
   Soil      63.3            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 595 hr




                    

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