Found 3102 results

Search term: MF = 'C_{21}H_{17}N_{3}O_{2}'
ChemSpider 2D Image | 2-(2H-Benzotriazol-2-yl)-4-methylphenyl 3-methylbenzoate | C21H17N3O2

2-(2H-Benzotriazol-2-yl)-4-methylphenyl 3-methylbenzoate

  • Molecular FormulaC21H17N3O2
  • Average mass343.379 Da
  • Monoisotopic mass343.132080 Da
  • ChemSpider ID501453

More details:

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

2-(2H-Benzotriazol-2-yl)-4-methylphenyl 3-methylbenzoate [ACD/IUPAC Name]
2-(2H-Benzotriazol-2-yl)-4-methylphenyl-3-methylbenzoat [German] [ACD/IUPAC Name]
3-Méthylbenzoate de 2-(2H-benzotriazol-2-yl)-4-méthylphényle [French] [ACD/IUPAC Name]
3-Methyl-benzoic acid 2-benzotriazol-2-yl-4-methyl-phenyl ester
Benzoic acid, 3-methyl-, [2-(2-benzotriazolyl)-4-methylphenyl] ester
Benzoic acid, 3-methyl-, 2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl ester [ACD/Index Name]
[2-(benzotriazol-2-yl)-4-methylphenyl] 3-methylbenzoate
2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl 3-methylbenzoate
2-(2H-benzo[d][1,2,3]triazol-2-yl)-4-methylphenyl 3-methylbenzoate
2-(2-hydrobenzotriazol-2-yl)-4-methylphenyl 3-methylbenzoate
More...

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

A1640/0070231 [DBID]
AG-690/36546060 [DBID]
BAS 00100931 [DBID]
ZINC00055197 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 574.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.3±32.9 °C
Index of Refraction: 1.645
Molar Refractivity: 101.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3568.44
ACD/KOC (pH 5.5): 12146.62
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3568.52
ACD/KOC (pH 7.4): 12146.90
Polar Surface Area: 57 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 278.7±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-010  (Modified Grain method)
    Subcooled liquid VP: 3.61E-008 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):  0.3132
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.88788 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.597E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -10.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8676
   Biowin2 (Non-Linear Model)     :   0.9666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4308  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4442  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2076
   Biowin6 (MITI Non-Linear Model):   0.0472
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7853
 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):  4.81E-006 Pa (3.61E-008 mm Hg)
  Log Koa (Koawin est  ): 15.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.623 
       Octanol/air (Koa) model:  466 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9462 E-12 cm3/molecule-sec
      Half-Life =     1.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.905 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.03E+006
      Log Koc:  6.013 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.040E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.317  days   
  Kb Half-Life at pH 7:       1.076  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.210 (BCF = 1620)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     7E+008  hours   (2.917E+007 days)
    Half-Life from Model Lake : 7.636E+009  hours   (3.182E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       0.000321        25.8         1000       
   Water     7.74            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  21              8.1e+003     0          
     Persistence Time: 2.31e+003 hr

Click to predict properties on the Chemicalize site


Advertisement