ChemSpider 2D Image | 5-hydroxyimidazole 4-carboxamide | C4H5N3O2

5-hydroxyimidazole 4-carboxamide

  • Molecular FormulaC4H5N3O2
  • Average mass127.101 Da
  • Monoisotopic mass127.038177 Da
  • ChemSpider ID110766

More details:

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

1H-Imidazole-4-carboxamide, 5-hydroxy- [ACD/Index Name]
4-Hydroxy-1H-imidazol-5-carboxamid [German] [ACD/IUPAC Name]
4-Hydroxy-1H-imidazole-5-carboxamide [ACD/IUPAC Name]
4-Hydroxy-1H-imidazole-5-carboxamide [French] [ACD/IUPAC Name]
56973-26-3 [RN]
5-Hydroxy-3H-imidazole-4-carboxylic acid amide
5-hydroxyimidazole 4-carboxamide
[56973-26-3] [RN]
4(5)-hydroxy-5(4)-imidazolecarboxamide
4-carbamoyl-5-hydroxyimidazole
More...

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

U6IZ97918F [DBID]
CCRIS 4693 [DBID]
NSC266026 [DBID]
SM 108 [DBID]
SM-108 [DBID]
UNII:U6IZ97918F [DBID]
UNII-U6IZ97918F [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 575.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.3±3.0 kJ/mol
    Flash Point: 301.6±25.9 °C
    Index of Refraction: 1.682
    Molar Refractivity: 29.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.13
    ACD/LogD (pH 5.5): -0.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.03
    ACD/LogD (pH 7.4): -0.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.66
    Polar Surface Area: 92 Å2
    Polarizability: 11.7±0.5 10-24cm3
    Surface Tension: 105.7±3.0 dyne/cm
    Molar Volume: 78.1±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) =  -0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-008  (Modified Grain method)
    Subcooled liquid VP: 1.01E-006 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):  8076
       log Kow used: -0.28 (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:
       Phenols
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.627E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.28  (KowWin est)
  Log Kaw used:  -14.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0130
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9205  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9095  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5331
   Biowin6 (MITI Non-Linear Model):   0.5868
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2535
 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):  0.000135 Pa (1.01E-006 mm Hg)
  Log Koa (Koawin est  ): 13.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0223 
       Octanol/air (Koa) model:  19.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.446 
       Mackay model           :  0.641 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7324 E-12 cm3/molecule-sec
      Half-Life =     0.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.190 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.543 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.01
      Log Koc:  0.700 

 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: -0.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   4.1E+012  hours   (1.708E+011 days)
    Half-Life from Model Lake : 4.472E+013  hours   (1.864E+012 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       7.69e-009       10.4         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr

    Click to predict properties on the Chemicalize site


    Advertisement