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ChemSpider 2D Image | MFCD00441310 | C15H22N2

MFCD00441310

  • Molecular FormulaC15H22N2
  • Average mass230.349 Da
  • Monoisotopic mass230.178299 Da
  • ChemSpider ID1362312

More details:

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

13060-24-7 [RN]
1H-Benzimidazole, 2-octyl- [ACD/Index Name]
2-Octyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-Octyl-1H-benzimidazole [ACD/IUPAC Name]
2-Octyl-1H-benzimidazole [French] [ACD/IUPAC Name]
MFCD00441310
"2-OCTYL-1H-1,3-BENZODIAZOLE"
2-OCTYL-1H-1,3-BENZODIAZOLE
2-octyl-1H-benzo[d]imidazole
2-Octyl-1H-benzoimidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00140066 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 404.3±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.0±3.0 kJ/mol
    Flash Point: 197.9±6.5 °C
    Index of Refraction: 1.565
    Molar Refractivity: 74.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.29
    ACD/LogD (pH 5.5): 4.64
    ACD/BCF (pH 5.5): 1338.53
    ACD/KOC (pH 5.5): 3801.37
    ACD/LogD (pH 7.4): 5.32
    ACD/BCF (pH 7.4): 6418.48
    ACD/KOC (pH 7.4): 18228.23
    Polar Surface Area: 29 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 227.0±3.0 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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13E-008  (Modified Grain method)
    Subcooled liquid VP: 1.87E-006 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):  1.057
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.331E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -3.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8010
   Biowin2 (Non-Linear Model)     :   0.8965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9136  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7159  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3009
   Biowin6 (MITI Non-Linear Model):   0.2365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0912
 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):  0.000249 Pa (1.87E-006 mm Hg)
  Log Koa (Koawin est  ): 9.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  0.000339 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.303 
       Mackay model           :  0.49 
       Octanol/air (Koa) model:  0.0264 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.9847 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.297 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.397 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.33E+004
      Log Koc:  4.124 

 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 = 2.319 (BCF = 208.5)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      303.8  hours   (12.66 days)
    Half-Life from Model Lake :       3441  hours   (143.4 days)

 Removal In Wastewater Treatment:
    Total removal:              83.56  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.83  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.182           2.59         1000       
   Water     15.5            360          1000       
   Soil      56.1            720          1000       
   Sediment  28.2            3.24e+003    0          
     Persistence Time: 639 hr

    Click to predict properties on the Chemicalize site


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