ChemSpider 2D Image | 1-isopropyl-1,3-benzodiazole-2-carbaldehyde | C11H12N2O

1-isopropyl-1,3-benzodiazole-2-carbaldehyde

  • Molecular FormulaC11H12N2O
  • Average mass188.226 Da
  • Monoisotopic mass188.094955 Da
  • ChemSpider ID915736

More details:

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

1-(propan-2-yl)-1H-1,3-benzodiazole-2-carbaldehyde
1H-Benzimidazole-2-carboxaldehyde, 1-(1-methylethyl)- [ACD/Index Name]
1-isopropyl-1,3-benzodiazole-2-carbaldehyde
1-Isopropyl-1H-benzimidazol-2-carbaldehyd [German] [ACD/IUPAC Name]
1-Isopropyl-1H-benzimidazole-2-carbaldehyde [ACD/IUPAC Name]
1-Isopropyl-1H-benzimidazole-2-carbaldéhyde [French] [ACD/IUPAC Name]
339547-40-9 [RN]
[339547-40-9] [RN]
1-(methylethyl)benzimidazole-2-carbaldehyde
1-(propan-2-yl)-1H-benzimidazole-2-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD04373175 [DBID]
BAS 04377151 [DBID]
ZINC00781085 [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: 335.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.8±3.0 kJ/mol
    Flash Point: 156.5±23.2 °C
    Index of Refraction: 1.595
    Molar Refractivity: 55.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 20.33
    ACD/KOC (pH 5.5): 298.72
    ACD/LogD (pH 7.4): 2.04
    ACD/BCF (pH 7.4): 20.77
    ACD/KOC (pH 7.4): 305.20
    Polar Surface Area: 35 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 40.9±7.0 dyne/cm
    Molar Volume: 163.7±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.02E-006  (Modified Grain method)
    Subcooled liquid VP: 6.44E-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):  440.7
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1249.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.945E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -5.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9426
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8055  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7728  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5466
   Biowin6 (MITI Non-Linear Model):   0.5634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2519
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00859 Pa (6.44E-005 mm Hg)
  Log Koa (Koawin est  ): 8.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000349 
       Octanol/air (Koa) model:  4.49E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0125 
       Mackay model           :  0.0272 
       Octanol/air (Koa) model:  0.00358 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.4126 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.431 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  109.7
      Log Koc:  2.040 

 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 = 1.154 (BCF = 14.26)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.335E+004  hours   (973 days)
    Half-Life from Model Lake : 2.549E+005  hours   (1.062E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.87  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       0.324           6.86         1000       
   Water     23.4            360          1000       
   Soil      76.2            720          1000       
   Sediment  0.141           3.24e+003    0          
     Persistence Time: 563 hr

    Click to predict properties on the Chemicalize site


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