ChemSpider 2D Image | 1H-Benzotriazol-1-ylmethyl benzoate | C14H11N3O2

1H-Benzotriazol-1-ylmethyl benzoate

  • Molecular FormulaC14H11N3O2
  • Average mass253.256 Da
  • Monoisotopic mass253.085129 Da
  • ChemSpider ID2963520

More details:

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

100726-41-8 [RN]
1H-1,2,3-Benzotriazol-1-ylmethyl benzoate
1H-1,2,3-Benzotriazole-1-methanol, benzoate (ester) [ACD/Index Name]
1H-Benzotriazol-1-ylmethyl benzoate [ACD/IUPAC Name]
1H-Benzotriazol-1-ylmethyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de 1H-benzotriazol-1-ylméthyle [French] [ACD/IUPAC Name]
(1H-BENZO[D][1,2,3]TRIAZOL-1-YL)METHYL BENZOATE
(Benzotriazol-1-yl)methyl benzoate
MFCD00956573

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

Density: 1.3±0.1 g/cm3
Boiling Point: 463.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 233.9±24.0 °C
Index of Refraction: 1.651
Molar Refractivity: 71.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.58
ACD/KOC (pH 5.5): 633.29
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.58
ACD/KOC (pH 7.4): 633.33
Polar Surface Area: 57 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 52.6±7.0 dyne/cm
Molar Volume: 196.5±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-007  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  116.2
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  566.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.787E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -7.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9292
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8017  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7162  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4258
   Biowin6 (MITI Non-Linear Model):   0.3039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3932
 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):  0.00168 Pa (1.26E-005 mm Hg)
  Log Koa (Koawin est  ): 9.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00179 
       Octanol/air (Koa) model:  0.00195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0606 
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  0.135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1247 E-12 cm3/molecule-sec
      Half-Life =     3.423 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.076 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.917E+004
      Log Koc:  4.283 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.365 (BCF = 23.19)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.338E+005  hours   (2.641E+004 days)
    Half-Life from Model Lake : 6.915E+006  hours   (2.881E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       0.028           82.2         1000       
   Water     17.9            360          1000       
   Soil      81.9            720          1000       
   Sediment  0.168           3.24e+003    0          
     Persistence Time: 759 hr

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