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Search term: MF = 'C_{15}H_{22}N_{4}S'
ChemSpider 2D Image | 6-[(2-Aminoethyl)amino]-8-ethyl-3,3-dimethyl-3,4-dihydro-1H-thiopyrano[3,4-c]pyridine-5-carbonitrile | C15H22N4S

6-[(2-Aminoethyl)amino]-8-ethyl-3,3-dimethyl-3,4-dihydro-1H-thiopyrano[3,4-c]pyridine-5-carbonitrile

  • Molecular FormulaC15H22N4S
  • Average mass290.427 Da
  • Monoisotopic mass290.156525 Da
  • ChemSpider ID2944546

More details:

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

1H-Thiopyrano[3,4-c]pyridine-5-carbonitrile, 6-[(2-aminoethyl)amino]-8-ethyl-3,4-dihydro-3,3-dimethyl- [ACD/Index Name]
6-[(2-Aminoethyl)amino]-8-ethyl-3,3-dimethyl-3,4-dihydro-1H-thiopyrano[3,4-c]pyridin-5-carbonitril [German] [ACD/IUPAC Name]
6-[(2-Aminoethyl)amino]-8-ethyl-3,3-dimethyl-3,4-dihydro-1H-thiopyrano[3,4-c]pyridine-5-carbonitrile [ACD/IUPAC Name]
6-[(2-Aminoéthyl)amino]-8-éthyl-3,3-diméthyl-3,4-dihydro-1H-thiopyrano[3,4-c]pyridine-5-carbonitrile [French] [ACD/IUPAC Name]
372155-53-8 [RN]
6-(2-aminoethylamino)-8-ethyl-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile
6-(2-Amino-ethylamino)-8-ethyl-3,3-dimethyl-3,4-dihydro-1H-thiopyrano[3,4-c]pyridine-5-carbonitrile

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

MLS000552525 [DBID]
SMR000146040 [DBID]

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

    Density: 1.2±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: 241.5±28.7 °C
    Index of Refraction: 1.599
    Molar Refractivity: 84.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 0.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.50
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 5.87
    ACD/KOC (pH 7.4): 53.70
    Polar Surface Area: 100 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 58.3±5.0 dyne/cm
    Molar Volume: 245.9±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-008  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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):  150.7
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8707.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.390E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -14.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6072
   Biowin2 (Non-Linear Model)     :   0.6282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7885  (months      )
   Biowin4 (Primary Survey Model) :   2.9892  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2375
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6047
 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):  0.000279 Pa (2.09E-006 mm Hg)
  Log Koa (Koawin est  ): 17.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  8.3E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.28 
       Mackay model           :  0.463 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.6897 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.371 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8658
      Log Koc:  3.937 

 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 = 1.743 (BCF = 55.33)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.325E+012  hours   (3.885E+011 days)
    Half-Life from Model Lake : 1.017E+014  hours   (4.239E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       8.04e-010       3.97         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.378           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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