ChemSpider 2D Image | MFCD02028979 | C20H21N3OS

MFCD02028979

  • Molecular FormulaC20H21N3OS
  • Average mass351.465 Da
  • Monoisotopic mass351.140533 Da
  • ChemSpider ID535142

More details:

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

309741-93-3 [RN]
3-Amino-N-(2,3-dimethylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]chinolin-2-carboxamid [German] [ACD/IUPAC Name]
3-Amino-N-(2,3-diméthylphényl)-5,6,7,8-tétrahydrothiéno[2,3-b]quinoléine-2-carboxamide [French] [ACD/IUPAC Name]
3-Amino-N-(2,3-dimethylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide [ACD/IUPAC Name]
MFCD02028979
Thieno[2,3-b]quinoline-2-carboxamide, 3-amino-N-(2,3-dimethylphenyl)-5,6,7,8-tetrahydro- [ACD/Index Name]
(3-amino(5,6,7,8-tetrahydrothiopheno[2,3-b]quinolin-2-yl))-N-(2,3-dimethylphenyl)carboxamide
3-Amino-5,6,7,8-tetrahydro-thieno[2,3-b]quinoline-2-carboxylic acid (2,3-dimethyl-phenyl)-amide
3-AMINO-N-(2,3-DI-ME-PH)-5,6,7,8-TETRAHYDROTHIENO(2,3-B)QUINOLINE-2-CARBOXAMIDE
SALOR-INT L224979-1EA

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

A2289/0096384 [DBID]
ZINC01066551 [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: 509.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.7±30.1 °C
Index of Refraction: 1.724
Molar Refractivity: 105.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 566.51
ACD/KOC (pH 5.5): 2285.84
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1902.04
ACD/KOC (pH 7.4): 7674.65
Polar Surface Area: 96 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 266.8±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.33E-013  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  0.7924
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.445E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -14.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7753
   Biowin2 (Non-Linear Model)     :   0.7522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9339  (months      )
   Biowin4 (Primary Survey Model) :   3.1636  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3207
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6185
 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):  3.44E-008 Pa (2.58E-010 mm Hg)
  Log Koa (Koawin est  ): 19.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  6.18E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.1314 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.12E+005
      Log Koc:  5.049 

 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 = 2.802 (BCF = 634.1)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.182E+013  hours   (1.326E+012 days)
    Half-Life from Model Lake : 3.471E+014  hours   (1.446E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       8.75e-007       1.05         1000       
   Water     7.56            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  8.38            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

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