ChemSpider 2D Image | 3-Amino-N-(2-furylmethyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide | C19H19N3O3S

3-Amino-N-(2-furylmethyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

  • Molecular FormulaC19H19N3O3S
  • Average mass369.438 Da
  • Monoisotopic mass369.114716 Da
  • ChemSpider ID2214269

More details:

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

3-Amino-N-(2-furylmethyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrothieno[2,3-b]chinolin-2-carboxamid [German] [ACD/IUPAC Name]
3-Amino-N-(2-furylméthyl)-7,7-diméthyl-5-oxo-5,6,7,8-tétrahydrothiéno[2,3-b]quinoléine-2-carboxamide [French] [ACD/IUPAC Name]
3-Amino-N-(2-furylmethyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide [ACD/IUPAC Name]
Thieno[2,3-b]quinoline-2-carboxamide, 3-amino-N-(2-furanylmethyl)-5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo- [ACD/Index Name]
3-Amino-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-thieno[2,3-b]quinoline-2-carboxylic acid (furan-2-ylmethyl)-amide
3-amino-N-(furan-2-ylmethyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
3-amino-N-(furan-2-ylmethyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide
3-amino-N-[(furan-2-yl)methyl]-7,7-dimethyl-5-oxo-5H,6H,7H,8H-thieno[2,3-b]quinoline-2-carboxamide
671765-74-5 [RN]

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

BAS 05594750 [DBID]
ZINC04301896 [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: 636.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.0±3.0 kJ/mol
    Flash Point: 338.7±31.5 °C
    Index of Refraction: 1.662
    Molar Refractivity: 101.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.36
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 121.72
    ACD/KOC (pH 5.5): 1079.18
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 122.91
    ACD/KOC (pH 7.4): 1089.73
    Polar Surface Area: 126 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 61.7±3.0 dyne/cm
    Molar Volume: 274.1±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-012  (Modified Grain method)
    Subcooled liquid VP: 7.12E-010 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):  95.75
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  928.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.640E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -17.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7585
   Biowin2 (Non-Linear Model)     :   0.3515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1184  (months      )
   Biowin4 (Primary Survey Model) :   3.3878  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0263
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0469
 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):  9.49E-008 Pa (7.12E-010 mm Hg)
  Log Koa (Koawin est  ): 19.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.6 
       Octanol/air (Koa) model:  2.75E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.3733 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.543 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec
      Half-Life =     0.588 Days (at 7E11 mol/cm3)
      Half-Life =     14.123 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.565E+004
      Log Koc:  4.659 

 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 = 0.826 (BCF = 6.705)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.41E+015  hours   (2.254E+014 days)
    Half-Life from Model Lake : 5.902E+016  hours   (2.459E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       3.04e-009       1.01         1000       
   Water     23.6            1.44e+003    1000       
   Soil      76.3            2.88e+003    1000       
   Sediment  0.091           1.3e+004     0          
     Persistence Time: 1.88e+003 hr

    Click to predict properties on the Chemicalize site


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