ChemSpider 2D Image | 2-amino-6-methyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carbonitrile | C9H11N3S

2-amino-6-methyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carbonitrile

  • Molecular FormulaC9H11N3S
  • Average mass193.269 Da
  • Monoisotopic mass193.067368 Da
  • ChemSpider ID232220

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

2-amino-6-methyl-4,5,6,7-tetrahydrothieno(2,3-c)pyridine-3-carbonitrile
2-Amino-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile [ACD/IUPAC Name]
2-Amino-6-méthyl-4,5,6,7-tétrahydrothiéno[2,3-c]pyridine-3-carbonitrile [French] [ACD/IUPAC Name]
2-amino-6-methyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carbonitrile
2-amino-6-methyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carbonitrile
37578-06-6 [RN]
Thieno[2,3-c]pyridine-3-carbonitrile, 2-amino-4,5,6,7-tetrahydro-6-methyl- [ACD/Index Name]
[37578-06-6] [RN]
2-Amino-3-cyano-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00712387 [DBID]
AIDS126133 [DBID]
AIDS-126133 [DBID]
AK-777/36504012 [DBID]
CCRIS 4693 [DBID]
EU-0085310 [DBID]
NCIOpen2_001969 [DBID]
NSC 99346 [DBID]
NSC99346 [DBID]
SDCCGMLS-0066112.P001 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 392.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 191.1±27.9 °C
    Index of Refraction: 1.651
    Molar Refractivity: 53.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.40
    ACD/LogD (pH 5.5): -0.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.90
    ACD/LogD (pH 7.4): 1.04
    ACD/BCF (pH 7.4): 3.40
    ACD/KOC (pH 7.4): 77.19
    Polar Surface Area: 81 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 67.4±5.0 dyne/cm
    Molar Volume: 146.4±5.0 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) =  1.18
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  347.95  (Adapted Stein & Brown method)
        Melting Pt (deg C):  131.86  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.25E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000148 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):  2.563e+004
           log Kow used: 1.18 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  50262 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Aromatic Amines
           Thiophenes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.66E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.240E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.18  (KowWin est)
      Log Kaw used:  -9.964  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.144
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5782
       Biowin2 (Non-Linear Model)     :   0.7950
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2251  (months      )
       Biowin4 (Primary Survey Model) :   3.0388  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1250
       Biowin6 (MITI Non-Linear Model):   0.0075
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8453
     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):  0.0197 Pa (0.000148 mm Hg)
      Log Koa (Koawin est  ): 11.144
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000152 
           Octanol/air (Koa) model:  0.0342 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00546 
           Mackay model           :  0.012 
           Octanol/air (Koa) model:  0.732 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 287.7838 E-12 cm3/molecule-sec
          Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    26.760 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00874 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  114.5
          Log Koc:  2.059 
    
     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 = 0.210 (BCF = 1.622)
           log Kow used: 1.18 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  3.06E+008  hours   (1.275E+007 days)
        Half-Life from Model Lake : 3.338E+009  hours   (1.391E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.91  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.81  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       2.72e-005       0.892        1000       
       Water     40.7            1.44e+003    1000       
       Soil      59.2            2.88e+003    1000       
       Sediment  0.0912          1.3e+004     0          
         Persistence Time: 1.34e+003 hr
    
    
    
    
                        

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