ChemSpider 2D Image | NI4001000 | C4H4N2O2

NI4001000

  • Molecular FormulaC4H4N2O2
  • Average mass112.087 Da
  • Monoisotopic mass112.027275 Da
  • ChemSpider ID13460

More details:

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

1072-84-0 [RN]
1H-Imidazol-4-carbonsäure [German] [ACD/IUPAC Name]
1H-Imidazole-4-carboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
1H-Imidazole-5-carboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
214-017-8 [EINECS]
3H-Imidazole-4-carboxylic acid
4-Imidazolecarboxylic acid
Acide 1H-imidazole-4-carboxylique [French] [ACD/IUPAC Name]
Imidazole-4-Carboxylic acid
MFCD01365907 [MDL number]
More...

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

AE82Z8U4GJ [DBID]
MFCD00082203 [DBID]
425842_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 32340 [DBID]
NSC32340 [DBID]
UNII:AE82Z8U4GJ [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 495.0±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 253.2±21.2 °C
Index of Refraction: 1.617
Molar Refractivity: 25.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.46
ACD/LogD (pH 5.5): -2.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 84.9±3.0 dyne/cm
Molar Volume: 73.5±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00035  (Modified Grain method)
    BP  (exp database):  294-295 deg C
    Subcooled liquid VP: 0.00268 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):  1.204e+005
       log Kow used: -0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5736e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.287E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -8.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8710
   Biowin2 (Non-Linear Model)     :   0.9789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0393  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6938  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7721
   Biowin6 (MITI Non-Linear Model):   0.8781
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9108
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.357 Pa (0.00268 mm Hg)
  Log Koa (Koawin est  ): 8.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4E-006 
       Octanol/air (Koa) model:  6.92E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000303 
       Mackay model           :  0.000671 
       Octanol/air (Koa) model:  0.0055 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8498 E-12 cm3/molecule-sec
      Half-Life =     0.772 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.267 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000487 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.199E+006  hours   (3.416E+005 days)
    Half-Life from Model Lake : 8.945E+007  hours   (3.727E+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       0.00177         18.5         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

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