ChemSpider 2D Image | 1-(4-Chlorophenyl)-1H-1,2,3-triazole-4-carbaldehyde | C9H6ClN3O

1-(4-Chlorophenyl)-1H-1,2,3-triazole-4-carbaldehyde

  • Molecular FormulaC9H6ClN3O
  • Average mass207.616 Da
  • Monoisotopic mass207.019943 Da
  • ChemSpider ID2030157

More details:

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

1-(4-Chlorophenyl)-1H-1,2,3-triazole-4-carbaldehyde [ACD/IUPAC Name]
1-(4-Chlorophényl)-1H-1,2,3-triazole-4-carbaldéhyde [French] [ACD/IUPAC Name]
1-(4-Chlorophenyl)-1H-1,2,3-triazole-4-carboxaldehyde
1-(4-Chlorphenyl)-1H-1,2,3-triazol-4-carbaldehyd [German] [ACD/IUPAC Name]
113934-27-3 [RN]
1H-1,2,3-Triazole-4-carboxaldehyde, 1-(4-chlorophenyl)- [ACD/Index Name]
MFCD01109282 [MDL number]
[113934-27-3] [RN]
1-(4-chlorophenyl)-1,2,3-triazole-4-carbaldehyde
1-(4-Chlorophenyl)-1-cyclobutanecarb oxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03844470 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 383.8±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.2±3.0 kJ/mol
    Flash Point: 185.9±29.6 °C
    Index of Refraction: 1.661
    Molar Refractivity: 54.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 15.02
    ACD/KOC (pH 5.5): 242.08
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 15.02
    ACD/KOC (pH 7.4): 242.08
    Polar Surface Area: 48 Å2
    Polarizability: 21.6±0.5 10-24cm3
    Surface Tension: 54.7±7.0 dyne/cm
    Molar Volume: 147.2±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000243 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):  1937
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.048E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -9.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7509
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5561  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5531
   Biowin6 (MITI Non-Linear Model):   0.4151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0792
 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):  0.0324 Pa (0.000243 mm Hg)
  Log Koa (Koawin est  ): 10.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E-005 
       Octanol/air (Koa) model:  0.0206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00333 
       Mackay model           :  0.00735 
       Octanol/air (Koa) model:  0.622 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.9177 E-12 cm3/molecule-sec
      Half-Life =     0.597 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1084
      Log Koc:  3.035 

 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 = 0.485 (BCF = 3.057)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.353E+007  hours   (3.48E+006 days)
    Half-Life from Model Lake : 9.112E+008  hours   (3.797E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.000115        14.3         1000       
   Water     32.1            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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