ChemSpider 2D Image | MFCD04973793 | C10H9N3O3S

MFCD04973793

  • Molecular FormulaC10H9N3O3S
  • Average mass251.262 Da
  • Monoisotopic mass251.036469 Da
  • ChemSpider ID2040829

More details:

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

1H-Imidazole-2-carboxylic acid, 1-methyl-4-[(2-thienylcarbonyl)amino]- [ACD/Index Name]
1-METHYL-4-(THIOPHENE-2-AMIDO)-1H-IMIDAZOLE-2-CARBOXYLIC ACID
1-Methyl-4-[(2-thienylcarbonyl)amino]-1H-imidazol-2-carbonsäure [German] [ACD/IUPAC Name]
1-Methyl-4-[(2-thienylcarbonyl)amino]-1H-imidazole-2-carboxylic acid [ACD/IUPAC Name]
1-Methyl-4-[(thiophene-2-carbonyl)-amino]-1H-imidazole-2-carboxylic acid
886496-76-0 [RN]
Acide 1-méthyl-4-[(2-thiénylcarbonyl)amino]-1H-imidazole-2-carboxylique [French] [ACD/IUPAC Name]
MFCD04973793
1-METHYL-4-(THIOPHENE-2-AMIDO)IMIDAZOLE-2-CARBOXYLIC ACID
1-Methyl-4-(thiophene-2-carboxamido)-1H-imidazole-2-carboxylic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.715
Molar Refractivity: 63.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.47
ACD/LogD (pH 5.5): -1.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 66.5±7.0 dyne/cm
Molar Volume: 162.3±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.47E-011  (Modified Grain method)
    Subcooled liquid VP: 1.14E-008 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):  3167
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.886E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -14.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0149
   Biowin2 (Non-Linear Model)     :   0.9896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6776  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5015
   Biowin6 (MITI Non-Linear Model):   0.2896
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0725
 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):  1.52E-006 Pa (1.14E-008 mm Hg)
  Log Koa (Koawin est  ): 15.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97 
       Octanol/air (Koa) model:  309 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.2268 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.362 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.664E+012  hours   (1.943E+011 days)
    Half-Life from Model Lake : 5.088E+013  hours   (2.12E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.93e-007       2.72         1000       
   Water     40.5            900          1000       
   Soil      59.4            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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