ChemSpider 2D Image | tert-Butyl 2-amino-3-cyano-4,5-dihydrothieno[2,3-c]pyridine-6(7H)-carboxylate | C13H17N3O2S

tert-Butyl 2-amino-3-cyano-4,5-dihydrothieno[2,3-c]pyridine-6(7H)-carboxylate

  • Molecular FormulaC13H17N3O2S
  • Average mass279.358 Da
  • Monoisotopic mass279.104156 Da
  • ChemSpider ID2044542

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

150986-83-7 [RN]
2-Amino-3-cyano-4,7-dihydrothiéno[2,3-c]pyridine-6(5H)-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 2-amino-3-cyano-4,7-dihydrothieno[2,3-c]pyridine-6(5H)-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-amino-3-cyan-4,7-dihydrothieno[2,3-c]pyridin-6(5H)-carboxylat [German] [ACD/IUPAC Name]
tert-Butyl 2-amino-3-cyano-4,5-dihydrothieno[2,3-c]pyridine-6(7H)-carboxylate
Thieno[2,3-c]pyridine-6(5H)-carboxylic acid, 2-amino-3-cyano-4,7-dihydro-, 1,1-dimethylethyl ester [ACD/Index Name]
[150986-83-7] [RN]
2-amino-3-cyano-4,7-dihydro-5H-thieno[2,3-c]pyridine-6-carboxylic acid tert-butyl ester
2-amino-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid tert-butyl ester
2-Amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile N6-BOC protected
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC03883853 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 475.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.9±3.0 kJ/mol
    Flash Point: 241.6±28.7 °C
    Index of Refraction: 1.601
    Molar Refractivity: 73.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 50.68
    ACD/KOC (pH 5.5): 578.04
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 50.68
    ACD/KOC (pH 7.4): 578.04
    Polar Surface Area: 108 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 60.8±5.0 dyne/cm
    Molar Volume: 215.4±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) =  0.86
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  403.58  (Adapted Stein & Brown method)
        Melting Pt (deg C):  167.56  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.3E-007  (Modified Grain method)
        Subcooled liquid VP: 6.8E-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):  1.642e+004
           log Kow used: 0.86 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.3944e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Esters
           Allylic/Vinyl Nitriles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.55E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.149E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.86  (KowWin est)
      Log Kaw used:  -9.730  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.590
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9710
       Biowin2 (Non-Linear Model)     :   0.9834
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2651  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4630  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0705
       Biowin6 (MITI Non-Linear Model):   0.0179
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0804
     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):  0.000907 Pa (6.8E-006 mm Hg)
      Log Koa (Koawin est  ): 10.590
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00331 
           Octanol/air (Koa) model:  0.00955 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.107 
           Mackay model           :  0.209 
           Octanol/air (Koa) model:  0.433 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 145.1478 E-12 cm3/molecule-sec
          Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.884 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.402500 E-17 cm3/molecule-sec
          Half-Life =     0.155 Days (at 7E11 mol/cm3)
          Half-Life =      3.715 Hrs
       Fraction sorbed to airborne particulates (phi): 0.158 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1031
          Log Koc:  3.013 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.857E-012  L/mol-sec
      Kb Half-Life at pH 8: 1.183E+010  years  
      Kb Half-Life at pH 7: 1.183E+011  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.86 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.151E+008  hours   (8.961E+006 days)
        Half-Life from Model Lake : 2.346E+009  hours   (9.776E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.88  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.78  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       6.91e-005       1.2          1000       
       Water     42              900          1000       
       Soil      57.9            1.8e+003     1000       
       Sediment  0.0865          8.1e+003     0          
         Persistence Time: 1.03e+003 hr
    
    
    
    
                        

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