ChemSpider 2D Image | 1H-Imidazol-2-ol | C3H4N2O

1H-Imidazol-2-ol

  • Molecular FormulaC3H4N2O
  • Average mass84.077 Da
  • Monoisotopic mass84.032364 Da
  • ChemSpider ID20850

More details:






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

1,3-Dihydro-2H-imidazol-2-on [German] [ACD/IUPAC Name]
1,3-Dihydro-2H-imidazol-2-one [ACD/IUPAC Name]
1,3-Dihydro-2H-imidazol-2-one [French] [ACD/IUPAC Name]
1H-Imidazol-2-ol [German] [ACD/Index Name] [ACD/IUPAC Name]
1H-Imidazol-2-ol [ACD/Index Name] [ACD/IUPAC Name]
1H-Imidazol-2-ol [French] [ACD/Index Name] [ACD/IUPAC Name]
2H-Imidazol-2-one, 1,3-dihydro- [ACD/Index Name]
2-Hydroxyimidazole
5918-93-4 [RN]
MFCD00040252 [MDL number]
More...

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

C658O375NL [DBID]
AI3-27439 [DBID]
BRN 0105774 [DBID]
CCRIS 4693 [DBID]
ENT-27439 [DBID]
NSC 111046 [DBID]
NSC111046 [DBID]
SD 8591 [DBID]
UNII:C658O375NL [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Light-Pink Powder Novochemy [NC-14003]
    • Safety:

      20/21/36/37/39 Novochemy [NC-14003]
      36/37/38 Novochemy [NC-14003]
      GHS07; GHS09 Novochemy [NC-14003]
      H304; H332 Novochemy [NC-14003]
      Harmful/Irritant SynQuest 4H53-1-01
      P305+P351+P338; P376; P270 Novochemy [NC-14003]
      R22 Novochemy [NC-14003]
      Warning Novochemy [NC-14003]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.486
Molar Refractivity: 20.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.14
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.14
Polar Surface Area: 41 Å2
Polarizability: 8.0±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 70.6±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) =  -0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.103  (Modified Grain method)
    Subcooled liquid VP: 0.131 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):  4.08e+004
       log Kow used: -0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.793E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.95  (KowWin est)
  Log Kaw used:  -7.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7075
   Biowin2 (Non-Linear Model)     :   0.8599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0134  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4744
   Biowin6 (MITI Non-Linear Model):   0.5388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6890
 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):  17.5 Pa (0.131 mm Hg)
  Log Koa (Koawin est  ): 6.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-007 
       Octanol/air (Koa) model:  3.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.2E-006 
       Mackay model           :  1.37E-005 
       Octanol/air (Koa) model:  2.52E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3040 E-12 cm3/molecule-sec
      Half-Life =     0.480 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.755 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 9.97E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.81
      Log Koc:  0.992 

 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: -0.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.509E+005  hours   (1.045E+004 days)
    Half-Life from Model Lake : 2.737E+006  hours   (1.14E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0486          10.7         1000       
   Water     39.3            360          1000       
   Soil      60.6            720          1000       
   Sediment  0.0719          3.24e+003    0          
     Persistence Time: 566 hr




                    

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