ChemSpider 2D Image | 5-Isocyanato-1-methyl-1H-imidazole | C5H5N3O

5-Isocyanato-1-methyl-1H-imidazole

  • Molecular FormulaC5H5N3O
  • Average mass123.113 Da
  • Monoisotopic mass123.043259 Da
  • ChemSpider ID16497388

More details:

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

1H-Imidazole, 5-isocyanato-1-methyl- [ACD/Index Name]
5-Isocyanato-1-methyl-1H-imidazol [German] [ACD/IUPAC Name]
5-Isocyanato-1-methyl-1H-imidazole [ACD/IUPAC Name]
5-Isocyanato-1-méthyl-1H-imidazole [French] [ACD/IUPAC Name]
[499770-99-9] [RN]
1H-Imidazole, 5-isocyanato-1-methyl- (9CI)
1-METHYL-1H-IMIDAZOL-5-YL ISOCYANATE
1-Methyl-1H-imidazol-5-ylisocyanate
3-(o-tolyl)adamantane-1-carboxylic acid
499770-99-9 [RN]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 263.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 112.9±19.8 °C
Index of Refraction: 1.584
Molar Refractivity: 33.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.15
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.31
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 7.4): 36.40
Polar Surface Area: 47 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 100.9±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.031  (Modified Grain method)
    Subcooled liquid VP: 0.0428 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):  9124
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72372 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.504E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -3.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6889
   Biowin2 (Non-Linear Model)     :   0.7791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9271  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6701  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3627
   Biowin6 (MITI Non-Linear Model):   0.3167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5657
 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):  5.71 Pa (0.0428 mm Hg)
  Log Koa (Koawin est  ): 5.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.26E-007 
       Octanol/air (Koa) model:  2.81E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.9E-005 
       Mackay model           :  4.21E-005 
       Octanol/air (Koa) model:  2.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.6274 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.239 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.05E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.8
      Log Koc:  1.968 

 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 = 0.229 (BCF = 1.693)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      188.9  hours   (7.87 days)
    Half-Life from Model Lake :       2154  hours   (89.74 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.865           6.48         1000       
   Water     42.1            360          1000       
   Soil      57              720          1000       
   Sediment  0.0888          3.24e+003    0          
     Persistence Time: 358 hr

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