ChemSpider 2D Image | 1-Isopentyl-1H-benzo[d]imidazole-2-carbaldehyde | C13H16N2O

1-Isopentyl-1H-benzo[d]imidazole-2-carbaldehyde

  • Molecular FormulaC13H16N2O
  • Average mass216.279 Da
  • Monoisotopic mass216.126266 Da
  • ChemSpider ID1260723

More details:

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

1-(3-methylbutyl)-1,3-benzodiazole-2-carbaldehyde
1-(3-methylbutyl)-1H-1,3-benzodiazole-2-carbaldehyde
1-(3-Methylbutyl)-1H-benzimidazol-2-carbaldehyd [German] [ACD/IUPAC Name]
1-(3-Methylbutyl)-1H-benzimidazole-2-carbaldehyde [ACD/IUPAC Name]
1-(3-Méthylbutyl)-1H-benzimidazole-2-carbaldéhyde [French] [ACD/IUPAC Name]
1-(3-Methylbutyl)-1H-benzimidazole-2-carboxaldehyde
1H-Benzimidazole-2-carboxaldehyde, 1-(3-methylbutyl)- [ACD/Index Name]
1-Isopentyl-1H-benzo[d]imidazole-2-carbaldehyde
610275-03-1 [RN]
1-(3-methylbutyl)benzimidazole-2-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01470675 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 366.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 175.6±23.2 °C
    Index of Refraction: 1.576
    Molar Refractivity: 64.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 85.91
    ACD/KOC (pH 5.5): 839.42
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 87.32
    ACD/KOC (pH 7.4): 853.15
    Polar Surface Area: 35 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 39.5±7.0 dyne/cm
    Molar Volume: 195.9±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-006  (Modified Grain method)
    Subcooled liquid VP: 1.79E-005 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):  45.86
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.943E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -5.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9292
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7435  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5619
   Biowin6 (MITI Non-Linear Model):   0.5754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3039
 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):  0.00239 Pa (1.79E-005 mm Hg)
  Log Koa (Koawin est  ): 8.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  0.000243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0434 
       Mackay model           :  0.0914 
       Octanol/air (Koa) model:  0.0191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.4207 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.175 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0674 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  365.7
      Log Koc:  2.563 

 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 = 1.910 (BCF = 81.34)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.421E+004  hours   (592.1 days)
    Half-Life from Model Lake : 1.551E+005  hours   (6464 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.166           6.35         1000       
   Water     15.9            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.889           8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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