ChemSpider 2D Image | 1-Amino-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide | C12H13N3OS

1-Amino-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide

  • Molecular FormulaC12H13N3OS
  • Average mass247.316 Da
  • Monoisotopic mass247.077927 Da
  • ChemSpider ID2262142

More details:






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

155412-95-6 [RN]
1-Amino-6,7,8,9-tetrahydrothieno[2,3-c]isochinolin-2-carboxamid [German] [ACD/IUPAC Name]
1-Amino-6,7,8,9-tétrahydrothiéno[2,3-c]isoquinoléine-2-carboxamide [French] [ACD/IUPAC Name]
1-Amino-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide [ACD/IUPAC Name]
MFCD06634809 [MDL number]
Thieno[2,3-c]isoquinoline-2-carboxamide, 1-amino-6,7,8,9-tetrahydro- [ACD/Index Name]
1-AMINO-6H,7H,8H,9H-THIENO[2,3-C]ISOQUINOLINE-2-CARBOXAMIDE

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

ZINC04858323 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 505.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 259.7±28.7 °C
    Index of Refraction: 1.745
    Molar Refractivity: 70.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 0.93
    ACD/BCF (pH 5.5): 1.80
    ACD/KOC (pH 5.5): 29.09
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 13.55
    ACD/KOC (pH 7.4): 219.22
    Polar Surface Area: 110 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 76.6±3.0 dyne/cm
    Molar Volume: 174.1±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) =  1.76
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  475.38  (Adapted Stein & Brown method)
        Melting Pt (deg C):  201.10  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.58E-009  (Modified Grain method)
        Subcooled liquid VP: 1.14E-007 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):  775.8
           log Kow used: 1.76 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  69287 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.14E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.628E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.76  (KowWin est)
      Log Kaw used:  -14.677  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.437
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7155
       Biowin2 (Non-Linear Model)     :   0.8077
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3138  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4509  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1184
       Biowin6 (MITI Non-Linear Model):   0.0098
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5886
     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-005 Pa (1.14E-007 mm Hg)
      Log Koa (Koawin est  ): 16.437
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.197 
           Octanol/air (Koa) model:  6.71E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.877 
           Mackay model           :  0.94 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 207.1237 E-12 cm3/molecule-sec
          Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.620 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5939
          Log Koc:  3.774 
    
     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 = 0.652 (BCF = 4.483)
           log Kow used: 1.76 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.14E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.791E+013  hours   (7.464E+011 days)
        Half-Life from Model Lake : 1.954E+014  hours   (8.142E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.08  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.98  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       6.1e-009        1.24         1000       
       Water     27.7            900          1000       
       Soil      72.2            1.8e+003     1000       
       Sediment  0.0839          8.1e+003     0          
         Persistence Time: 1.3e+003 hr
    
    
    
    
                        

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