ChemSpider 2D Image | n-ethylbenzIMIDAZOLE | C9H10N2

n-ethylbenzIMIDAZOLE

  • Molecular FormulaC9H10N2
  • Average mass146.189 Da
  • Monoisotopic mass146.084396 Da
  • ChemSpider ID425363

More details:

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

1-Ethyl-1H-benzimidazol [German] [ACD/IUPAC Name]
1-Ethyl-1H-benzimidazole [ACD/IUPAC Name]
1-Éthyl-1H-benzimidazole [French] [ACD/IUPAC Name]
1-Ethyl-1H-benzoimidazole
1H-Benzimidazole, 1-ethyl- [ACD/Index Name]
7035-68-9 [RN]
n-ethylbenzIMIDAZOLE
"1-ETHYL-1,3-BENZODIAZOLE"
"1-ETHYL-1H-1,3-BENZODIAZOLE"
[7035-68-9] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01473033 [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: 267.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 115.4±22.6 °C
Index of Refraction: 1.594
Molar Refractivity: 45.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 6.59
ACD/KOC (pH 5.5): 110.25
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.02
ACD/KOC (pH 7.4): 217.74
Polar Surface Area: 18 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 39.7±7.0 dyne/cm
Molar Volume: 134.9±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000216  (Modified Grain method)
    Subcooled liquid VP: 0.000883 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):  902.6
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  707.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.603E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -3.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6779
   Biowin2 (Non-Linear Model)     :   0.7176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8761  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3681
   Biowin6 (MITI Non-Linear Model):   0.3441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3054
 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):  0.118 Pa (0.000883 mm Hg)
  Log Koa (Koawin est  ): 5.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E-005 
       Octanol/air (Koa) model:  1.07E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00092 
       Mackay model           :  0.00203 
       Octanol/air (Koa) model:  8.59E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.1013 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.459 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  345
      Log Koc:  2.538 

 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 = 1.050 (BCF = 11.23)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       69.3  hours   (2.888 days)
    Half-Life from Model Lake :      857.4  hours   (35.72 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.48  percent
    Total to Air:                0.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.763           6.92         1000       
   Water     28.8            360          1000       
   Soil      70.3            720          1000       
   Sediment  0.142           3.24e+003    0          
     Persistence Time: 424 hr

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