ChemSpider 2D Image | 2-Propyn-1-yl 2-(1H-benzotriazol-1-ylcarbonyl)benzoate | C17H11N3O3

2-Propyn-1-yl 2-(1H-benzotriazol-1-ylcarbonyl)benzoate

  • Molecular FormulaC17H11N3O3
  • Average mass305.288 Da
  • Monoisotopic mass305.080048 Da
  • ChemSpider ID572551

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

2-(1H-Benzotriazol-1-ylcarbonyl)benzoate de 2-propyn-1-yle [French] [ACD/IUPAC Name]
2-Propin-1-yl-2-(1H-benzotriazol-1-ylcarbonyl)benzoat [German] [ACD/IUPAC Name]
2-Propyn-1-yl 2-(1H-benzotriazol-1-ylcarbonyl)benzoate [ACD/IUPAC Name]
Benzoic acid, 2-(1H-1,2,3-benzotriazol-1-ylcarbonyl)-, 2-propyn-1-yl ester [ACD/Index Name]
prop-2-yn-1-yl 2-(1,2,3-benzotriazole-1-carbonyl)benzoate
prop-2-yn-1-yl 2-(1H-1,2,3-benzotriazole-1-carbonyl)benzoate
prop-2-yn-1-yl 2-(1H-benzotriazol-1-ylcarbonyl)benzoate
2-(Benzotriazole-1-carbonyl)-benzoic acid prop-2-ynyl ester
2-propyn-1-yl 2-(1H-1,2,3-benzotriazol-1-ylcarbonyl)benzoate
2-propynyl 2-(1H-1,2,3-benzotriazol-1-ylcarbonyl)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/13459057 [DBID]
MLS000080837 [DBID]
SMR000036164 [DBID]
ZINC02274657 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 526.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.3±32.9 °C
    Index of Refraction: 1.634
    Molar Refractivity: 86.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 35.06
    ACD/KOC (pH 5.5): 443.98
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 35.06
    ACD/KOC (pH 7.4): 443.98
    Polar Surface Area: 74 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 50.6±7.0 dyne/cm
    Molar Volume: 241.1±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-009  (Modified Grain method)
    Subcooled liquid VP: 3.9E-007 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):  51.3
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  115.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.528E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -9.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7764
   Biowin2 (Non-Linear Model)     :   0.9401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6647  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2628
   Biowin6 (MITI Non-Linear Model):   0.0794
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2705
 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):  5.2E-005 Pa (3.9E-007 mm Hg)
  Log Koa (Koawin est  ): 11.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0577 
       Octanol/air (Koa) model:  0.184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.676 
       Mackay model           :  0.822 
       Octanol/air (Koa) model:  0.936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8961 E-12 cm3/molecule-sec
      Half-Life =     1.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.970 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.749 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.203E+004
      Log Koc:  4.080 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.449E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.537  days   
  Kb Half-Life at pH 7:      55.371  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.417 (BCF = 26.13)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.56E+007  hours   (2.317E+006 days)
    Half-Life from Model Lake : 6.065E+008  hours   (2.527E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.000567        25.9         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.187           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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