Found 2339 results

Search term: MF = 'C_{20}H_{20}N_{2}OS'
ChemSpider 2D Image | MFCD00730907 | C20H20N2OS

MFCD00730907

  • Molecular FormulaC20H20N2OS
  • Average mass336.451 Da
  • Monoisotopic mass336.129639 Da
  • ChemSpider ID811004

More details:

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

1-(1-Amino-5-p-tolyl-6,7,8,9-tetrahydro-thieno[2,3-c]isoquinolin-2-yl)-ethanone
1-[1-Amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isochinolin-2-yl]ethanon [German] [ACD/IUPAC Name]
1-[1-Amino-5-(4-méthylphényl)-6,7,8,9-tétrahydrothiéno[2,3-c]isoquinoléin-2-yl]éthanone [French] [ACD/IUPAC Name]
1-[1-Amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]ethanone [ACD/IUPAC Name]
Ethanone, 1-[1-amino-6,7,8,9-tetrahydro-5-(4-methylphenyl)thieno[2,3-c]isoquinolin-2-yl]- [ACD/Index Name]
MFCD00730907
1-(1-amino-5-(p-tolyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl)ethanone
1-[1-amino-5-(p-tolyl)-6,7,8,9-tetrahydrothien[2,3-c]isoquinolin-2-yl]ethanone
2-acetyl-1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothiopheno[2,3-c]isoquinoline
607696-42-4 [RN]

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

MLS000588532 [DBID]
SMR000219943 [DBID]
ZINC00521860 [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: 580.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 304.8±30.1 °C
    Index of Refraction: 1.676
    Molar Refractivity: 101.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.42
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1304.62
    ACD/KOC (pH 5.5): 4657.58
    ACD/LogD (pH 7.4): 4.87
    ACD/BCF (pH 7.4): 2968.34
    ACD/KOC (pH 7.4): 10597.13
    Polar Surface Area: 84 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 268.5±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85E-011  (Modified Grain method)
    Subcooled liquid VP: 8.71E-009 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):  0.3997
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.177 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.587E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -12.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5245
   Biowin2 (Non-Linear Model)     :   0.0834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0737  (months      )
   Biowin4 (Primary Survey Model) :   3.0261  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3260
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1503
 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):  1.16E-006 Pa (8.71E-009 mm Hg)
  Log Koa (Koawin est  ): 17.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58 
       Octanol/air (Koa) model:  3.11E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.5141 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.323E+005
      Log Koc:  5.522 

 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 = 2.312 (BCF = 204.9)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.564E+010  hours   (2.318E+009 days)
    Half-Life from Model Lake :  6.07E+011  hours   (2.529E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       1.13e-005       1.23         1000       
   Water     6.16            1.44e+003    1000       
   Soil      75.1            2.88e+003    1000       
   Sediment  18.8            1.3e+004     0          
     Persistence Time: 3.5e+003 hr

    Click to predict properties on the Chemicalize site


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