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ChemSpider 2D Image | 3-Thiophenecarboximidamide | C5H6N2S

3-Thiophenecarboximidamide

  • Molecular FormulaC5H6N2S
  • Average mass126.179 Da
  • Monoisotopic mass126.025169 Da
  • ChemSpider ID2059918

More details:






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

3-Thiophencarboximidamid [German] [ACD/IUPAC Name]
3-Thiophenecarboximidamide [ACD/Index Name] [ACD/IUPAC Name]
3-Thiophènecarboximidamide [French] [ACD/IUPAC Name]
THIOPHENE-3-CARBOXIMIDAMIDE
54610-81-0 [RN]
MFCD01859840
TP5

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 220.8±32.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.7±3.0 kJ/mol
    Flash Point: 87.3±25.1 °C
    Index of Refraction: 1.676
    Molar Refractivity: 34.7±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.33
    ACD/LogD (pH 5.5): -1.46
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 78 Å2
    Polarizability: 13.7±0.5 10-24cm3
    Surface Tension: 59.8±7.0 dyne/cm
    Molar Volume: 92.2±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) =  0.57
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  250.28  (Adapted Stein & Brown method)
        Melting Pt (deg C):  57.26  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0132  (Modified Grain method)
        Subcooled liquid VP: 0.0262 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):  3.104e+004
           log Kow used: 0.57 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  27690 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Benzyl Amines
           Thiophenes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.97E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.060E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.57  (KowWin est)
      Log Kaw used:  -6.390  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.960
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6875
       Biowin2 (Non-Linear Model)     :   0.7715
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9203  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6657  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3614
       Biowin6 (MITI Non-Linear Model):   0.3194
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5498
     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):  3.49 Pa (0.0262 mm Hg)
      Log Koa (Koawin est  ): 6.960
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.59E-007 
           Octanol/air (Koa) model:  2.24E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  3.1E-005 
           Mackay model           :  6.87E-005 
           Octanol/air (Koa) model:  0.000179 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  41.9958 E-12 cm3/molecule-sec
          Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.056 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 4.99E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  332.9
          Log Koc:  2.522 
    
     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: 0.57 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.597E+004  hours   (2749 days)
        Half-Life from Model Lake : 7.197E+005  hours   (2.999E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       0.178           6.11         1000       
       Water     39.1            360          1000       
       Soil      60.6            720          1000       
       Sediment  0.0741          3.24e+003    0          
         Persistence Time: 513 hr
    
    
    
    
                        

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