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Search term: NLTYZPBQHXXZGL (Found by InChIKey (skeleton match))
ChemSpider 2D Image | MFCD00022679 | C10H12N2O

MFCD00022679

  • Molecular FormulaC10H12N2O
  • Average mass176.215 Da
  • Monoisotopic mass176.094955 Da
  • ChemSpider ID260129

More details:

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

(5,6-Dimethyl-1H-benzimidazol-2-yl)methanol [ACD/IUPAC Name]
(5,6-Dimethyl-1H-benzimidazol-2-yl)methanol [German] [ACD/IUPAC Name]
(5,6-Diméthyl-1H-benzimidazol-2-yl)méthanol [French] [ACD/IUPAC Name]
1H-Benzimidazole-2-methanol, 5,6-dimethyl- [ACD/Index Name]
5,6-DIMETHYL-2-BENZIMIDAZOLEMETHANOL
6761-86-0 [RN]
MFCD00022679
(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methanol
(5,6-dimethyl-1H-benzo[d]imidazol-2-yl)methanol
(5,6-dimethylbenzimidazol-2-yl)methan-1-ol
More...

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

NSC163906 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 428.9±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 213.2±25.4 °C
    Index of Refraction: 1.668
    Molar Refractivity: 52.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.59
    ACD/LogD (pH 5.5): 1.25
    ACD/BCF (pH 5.5): 4.43
    ACD/KOC (pH 5.5): 83.40
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 8.62
    ACD/KOC (pH 7.4): 162.09
    Polar Surface Area: 49 Å2
    Polarizability: 20.9±0.5 10-24cm3
    Surface Tension: 60.0±3.0 dyne/cm
    Molar Volume: 141.5±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-009  (Modified Grain method)
    Subcooled liquid VP: 8.26E-008 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):  3578
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9545.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.625E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -9.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9317
   Biowin2 (Non-Linear Model)     :   0.9415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8200  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5859  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3927
   Biowin6 (MITI Non-Linear Model):   0.3042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0271
 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):  1.1E-005 Pa (8.26E-008 mm Hg)
  Log Koa (Koawin est  ): 10.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.272 
       Octanol/air (Koa) model:  0.00857 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.908 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  0.407 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.6810 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.37
      Log Koc:  1.437 

 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 = -0.263 (BCF = 0.5458)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.318E+007  hours   (1.799E+006 days)
    Half-Life from Model Lake :  4.71E+008  hours   (1.963E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.00478         1.26         1000       
   Water     30.5            360          1000       
   Soil      69.4            720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 630 hr

    Click to predict properties on the Chemicalize site


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