ChemSpider 2D Image | Methyl 4-methyl-2-phenyl-1,2,3-triazole-5-carboxylate | C11H11N3O2

Methyl 4-methyl-2-phenyl-1,2,3-triazole-5-carboxylate

  • Molecular FormulaC11H11N3O2
  • Average mass217.224 Da
  • Monoisotopic mass217.085129 Da
  • ChemSpider ID2054749

More details:

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

2H-1,2,3-Triazole-4-carboxylic acid, 5-methyl-2-phenyl-, methyl ester [ACD/Index Name]
5-Méthyl-2-phényl-2H-1,2,3-triazole-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-methyl-2-phenyl-1,2,3-triazole-5-carboxylate
METHYL 5-METHYL-2-PHENYL-2H-1,2,3-TRIAZOLE-4-CARBOXYLATE [ACD/IUPAC Name]
Methyl-5-methyl-2-phenyl-2H-1,2,3-triazol-4-carboxylat [German] [ACD/IUPAC Name]
[7673-93-0] [RN]
2H-1,2,3-Triazole-4-carboxylicacid, 5-methyl-2-phenyl-, methyl ester
2H-1,2,3-Triazole-4-carboxylicacid,5-methyl-2-phenyl-,methyl ester
5-Methyl-2-phenyl-2H-[1,2,3]triazole-4-carboxylic acid methyl ester
7673-93-0 [RN]
More...

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

Maybridge1_000985 [DBID]
ZINC00152691 [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: 360.8±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 172.0±25.7 °C
Index of Refraction: 1.603
Molar Refractivity: 60.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.43
ACD/KOC (pH 5.5): 352.81
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.43
ACD/KOC (pH 7.4): 352.81
Polar Surface Area: 57 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 174.9±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000226 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):  532.3
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8404 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.192E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -8.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0011
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8065  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4926
   Biowin6 (MITI Non-Linear Model):   0.4081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2976
 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):  0.0301 Pa (0.000226 mm Hg)
  Log Koa (Koawin est  ): 10.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E-005 
       Octanol/air (Koa) model:  0.0214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00358 
       Mackay model           :  0.0079 
       Octanol/air (Koa) model:  0.631 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8409 E-12 cm3/molecule-sec
      Half-Life =     2.785 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.417 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00574 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2625
      Log Koc:  3.419 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.946 (BCF = 8.827)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.224E+007  hours   (9.267E+005 days)
    Half-Life from Model Lake : 2.426E+008  hours   (1.011E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       0.000734        66.8         1000       
   Water     21.4            360          1000       
   Soil      78.6            720          1000       
   Sediment  0.0887          3.24e+003    0          
     Persistence Time: 724 hr

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