ChemSpider 2D Image | 2-Hydroxy-5-methoxybenzimidazole | C8H8N2O2

2-Hydroxy-5-methoxybenzimidazole

  • Molecular FormulaC8H8N2O2
  • Average mass164.161 Da
  • Monoisotopic mass164.058578 Da
  • ChemSpider ID513855

More details:






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

2080-75-3 [RN]
208-75-3 [RN]
2H-Benzimidazol-2-one, 1,3-dihydro-5-methoxy- [ACD/Index Name]
2-Hydroxy-5-methoxybenzimidazole
5-Methoxy-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
5-Methoxy-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
5-Méthoxy-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
[2080-75-3]
[208-75-3]
1,3-Dihydro-5-methoxy-
More...

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

BRN 0472792 [DBID]
CCRIS 4693 [DBID]
ZINC00156680 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-31451]
    • Safety:

      20/21/22 Novochemy [NC-31451]
      20/21/36/37/39 Novochemy [NC-31451]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B22580
      GHS07; GHS09 Novochemy [NC-31451]
      H332; H403 Novochemy [NC-31451]
      P332+P313; P305+P351+P338 Novochemy [NC-31451]
      R52/53 Novochemy [NC-31451]
      Warning Novochemy [NC-31451]
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 174.5±19.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 59.3±21.5 °C
Index of Refraction: 1.565
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.64
ACD/KOC (pH 5.5): 120.11
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.64
ACD/KOC (pH 7.4): 120.09
Polar Surface Area: 50 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 131.1±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) =  -0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.41E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000526 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):  8049
       log Kow used: -0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9351e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.720E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.47  (KowWin est)
  Log Kaw used:  -8.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3220
   Biowin2 (Non-Linear Model)     :   0.0600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8277  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2442
   Biowin6 (MITI Non-Linear Model):   0.0983
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2787
 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):  0.0701 Pa (0.000526 mm Hg)
  Log Koa (Koawin est  ): 7.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.28E-005 
       Octanol/air (Koa) model:  1.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00154 
       Mackay model           :  0.00341 
       Octanol/air (Koa) model:  0.00102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.8981 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.225000 E-17 cm3/molecule-sec
      Half-Life =     0.271 Days (at 7E11 mol/cm3)
      Half-Life =      6.510 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00248 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.25
      Log Koc:  1.051 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.718E+006  hours   (1.966E+005 days)
    Half-Life from Model Lake : 5.147E+007  hours   (2.145E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00365         1.03         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 570 hr




                    

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