ChemSpider 2D Image | 1-Amino-5-(4-morpholinyl)-N,N-diphenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide | C28H28N4O2S

1-Amino-5-(4-morpholinyl)-N,N-diphenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide

  • Molecular FormulaC28H28N4O2S
  • Average mass484.612 Da
  • Monoisotopic mass484.193298 Da
  • ChemSpider ID3026845

More details:

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

1-Amino-5-(4-morpholinyl)-N,N-diphenyl-6,7,8,9-tetrahydrothieno[2,3-c]isochinolin-2-carboxamid [German] [ACD/IUPAC Name]
1-Amino-5-(4-morpholinyl)-N,N-diphényl-6,7,8,9-tétrahydrothiéno[2,3-c]isoquinoléine-2-carboxamide [French] [ACD/IUPAC Name]
1-Amino-5-(4-morpholinyl)-N,N-diphenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide [ACD/IUPAC Name]
Thieno[2,3-c]isoquinoline-2-carboxamide, 1-amino-6,7,8,9-tetrahydro-5-(4-morpholinyl)-N,N-diphenyl- [ACD/Index Name]
1-amino-5-(morpholin-4-yl)-N,N-diphenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
1-amino-5-morpholin-4-yl-N,N-diphenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
799823-79-3 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 743.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 108.4±3.0 kJ/mol
    Flash Point: 403.5±32.9 °C
    Index of Refraction: 1.715
    Molar Refractivity: 142.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.53
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 77.55
    ACD/KOC (pH 5.5): 241.71
    ACD/LogD (pH 7.4): 4.86
    ACD/BCF (pH 7.4): 2477.95
    ACD/KOC (pH 7.4): 7723.11
    Polar Surface Area: 100 Å2
    Polarizability: 56.5±0.5 10-24cm3
    Surface Tension: 67.4±3.0 dyne/cm
    Molar Volume: 362.7±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-016  (Modified Grain method)
    Subcooled liquid VP: 4.81E-013 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):  0.03101
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.679 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.945E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -18.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3061
   Biowin2 (Non-Linear Model)     :   0.0182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5699  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8206  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7549
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8233
 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):  6.41E-011 Pa (4.81E-013 mm Hg)
  Log Koa (Koawin est  ): 23.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.68E+004 
       Octanol/air (Koa) model:  6.27E+010 
   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 = 304.7758 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.268 Min
   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    :  1.95E+006
      Log Koc:  6.290 

 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 = 3.323 (BCF = 2104)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.106E+016  hours   (3.378E+015 days)
    Half-Life from Model Lake : 8.843E+017  hours   (3.685E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       8.86e-008       0.842        1000       
   Water     2.51            4.32e+003    1000       
   Soil      77.9            8.64e+003    1000       
   Sediment  19.6            3.89e+004    0          
     Persistence Time: 1.01e+004 hr

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