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Search term: MF = 'C_{18}H_{26}N_{4}OS'
ChemSpider 2D Image | 3-Amino-N,N-diethyl-6-isopropyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide | C18H26N4OS

3-Amino-N,N-diethyl-6-isopropyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide

  • Molecular FormulaC18H26N4OS
  • Average mass346.490 Da
  • Monoisotopic mass346.182739 Da
  • ChemSpider ID4459929

More details:

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

3-Amino-N,N-diethyl-6-isopropyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridin-2-carboxamid [German] [ACD/IUPAC Name]
3-Amino-N,N-diethyl-6-isopropyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide [ACD/IUPAC Name]
3-Amino-N,N-diéthyl-6-isopropyl-5,6,7,8-tétrahydrothiéno[2,3-b][1,6]naphtyridine-2-carboxamide [French] [ACD/IUPAC Name]
Thieno[2,3-b][1,6]naphthyridine-2-carboxamide, 3-amino-N,N-diethyl-5,6,7,8-tetrahydro-6-(1-methylethyl)- [ACD/Index Name]
[3-amino-6-(methylethyl)(5,6,7,8-tetrahydropyridino[4,3-b]thiopheno[4,5-e]pyridin-2-yl)]-N,N-diethylcarboxamide
3-Amino-6-isopropyl-5,6,7,8-tetrahydro-thieno[2,3-b][1,6]naphthyridine-2-carboxylic acid diethylamide
3-amino-N,N-diethyl-6-(propan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide
3-amino-N,N-diethyl-6-isopropyl-5,6,7,8-tetrahydrothieno[2,3-b]-1,6-naphthyridine-2-carboxamide

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

A3892/0165509 [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: 545.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 283.5±30.1 °C
Index of Refraction: 1.630
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.41
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 22.74
ACD/KOC (pH 7.4): 245.69
Polar Surface Area: 91 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 286.8±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-010  (Modified Grain method)
    Subcooled liquid VP: 1.78E-008 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):  680.2
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.093E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -17.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4084
   Biowin2 (Non-Linear Model)     :   0.0588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9147  (months      )
   Biowin4 (Primary Survey Model) :   3.0884  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4682
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8612
 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):  2.37E-006 Pa (1.78E-008 mm Hg)
  Log Koa (Koawin est  ): 18.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26 
       Octanol/air (Koa) model:  3.91E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 327.8890 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.487 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.829E+004
      Log Koc:  4.894 

 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 = 0.184 (BCF = 1.528)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.022E+015  hours   (2.093E+014 days)
    Half-Life from Model Lake : 5.479E+016  hours   (2.283E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  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       1.61e-010       0.783        1000       
   Water     41.2            1.44e+003    1000       
   Soil      58.7            2.88e+003    1000       
   Sediment  0.0914          1.3e+004     0          
     Persistence Time: 1.33e+003 hr

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