ChemSpider 2D Image | 4-Chloro-2-propyl-1-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-imidazole-5-carbaldehyde | C21H19ClN6O

4-Chloro-2-propyl-1-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-imidazole-5-carbaldehyde

  • Molecular FormulaC21H19ClN6O
  • Average mass406.868 Da
  • Monoisotopic mass406.130890 Da
  • ChemSpider ID170393

More details:

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

1H-Imidazole-5-carboxaldehyde, 4-chloro-2-propyl-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]- [ACD/Index Name]
4-Chlor-2-propyl-1-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-imidazol-5-carbaldehyd [German] [ACD/IUPAC Name]
4-Chloro-2-propyl-1-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-imidazole-5-carbaldehyde [ACD/IUPAC Name]
4-Chloro-2-propyl-1-{[2'-(2H-tétrazol-5-yl)-4-biphénylyl]méthyl}-1H-imidazole-5-carbaldéhyde [French] [ACD/IUPAC Name]
114798-35-5 [RN]
1H-Imidazole-5-carboxaldehyde, 4-chloro-2-propyl-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-
2-n-Propyl-4-chloro-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylaldehyde
Exp3312

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

Exp 3312 [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: 661.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 354.0±34.3 °C
Index of Refraction: 1.692
Molar Refractivity: 113.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 41.77
ACD/KOC (pH 5.5): 228.70
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 7.17
ACD/KOC (pH 7.4): 39.25
Polar Surface Area: 89 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 54.6±7.0 dyne/cm
Molar Volume: 296.5±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-015  (Modified Grain method)
    Subcooled liquid VP: 1.8E-012 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):  0.7805
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50251 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.488E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -12.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7107
   Biowin2 (Non-Linear Model)     :   0.9513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0409  (months      )
   Biowin4 (Primary Survey Model) :   3.2235  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0766
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3898
 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):  2.4E-010 Pa (1.8E-012 mm Hg)
  Log Koa (Koawin est  ): 16.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+004 
       Octanol/air (Koa) model:  7.29E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.9974 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.029E+006
      Log Koc:  6.012 

 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 = 2.502 (BCF = 317.5)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.924E+010  hours   (4.135E+009 days)
    Half-Life from Model Lake : 1.083E+012  hours   (4.511E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.034           4.08         1000       
   Water     9.77            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  4.32            1.3e+004     0          
     Persistence Time: 2.4e+003 hr

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