Found 822 results

Search term: MF = 'C_{13}H_{13}FN_{4}S'
ChemSpider 2D Image | [6-Fluoro-1-(methylsulfanyl)-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl]cyanamide | C13H13FN4S

[6-Fluoro-1-(methylsulfanyl)-2,3,4,9-tetrahydro-1H-β-carbolin-1-yl]cyanamide

  • Molecular FormulaC13H13FN4S
  • Average mass276.332 Da
  • Monoisotopic mass276.084503 Da
  • ChemSpider ID21289865

More details:

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

[6-Fluor-1-(methylsulfanyl)-2,3,4,9-tetrahydro-1H-β-carbolin-1-yl]cyanamid [German] [ACD/IUPAC Name]
[6-Fluoro-1-(methylsulfanyl)-2,3,4,9-tetrahydro-1H-β-carbolin-1-yl]cyanamide [ACD/IUPAC Name]
[6-Fluoro-1-(méthylsulfanyl)-2,3,4,9-tétrahydro-1H-β-carbolin-1-yl]cyanamide [French] [ACD/IUPAC Name]
Cyanamide, N-[6-fluoro-2,3,4,9-tetrahydro-1-(methylthio)-1H-pyrido[3,4-b]indol-1-yl]- [ACD/Index Name]
(6-fluoro-1-methylsulfanyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)cyanamide
[6-fluoro-1-(methylthio)-2,3,4,9-tetrahydro-1H-β-carbolin-1-yl]cyanamide
1030518-30-9 [RN]
1H-Imidazo[1,2-a]benzimidazole-3-acetamide, 2,3-dihydro-1-[(3-methylphenyl)methyl]-2-oxo-N-(phenylmethyl)- [ACD/Index Name]
6-Fluoro-1-methylsulfanyl-2,3,4,9-tetrahydro-1H-β-carbolin-1-yl-cyanamide
N-Benzyl-2-[1-(3-methylbenzyl)-2-oxo-2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-3-yl]acetamide [ACD/IUPAC Name]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 486.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 248.2±31.5 °C
    Index of Refraction: 1.693
    Molar Refractivity: 74.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): 1.44
    ACD/BCF (pH 5.5): 5.36
    ACD/KOC (pH 5.5): 80.20
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 18.86
    ACD/KOC (pH 7.4): 282.28
    Polar Surface Area: 89 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 68.8±5.0 dyne/cm
    Molar Volume: 194.7±5.0 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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.4E-009  (Modified Grain method)
    Subcooled liquid VP: 4.05E-007 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):  1.142e+004
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61690 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.356E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -8.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1694
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9190  (months      )
   Biowin4 (Primary Survey Model) :   3.2838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0026
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0715
 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):  5.4E-005 Pa (4.05E-007 mm Hg)
  Log Koa (Koawin est  ): 9.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0556 
       Octanol/air (Koa) model:  0.000735 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.667 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  0.0555 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.5936 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.742 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.742 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.628E+004
      Log Koc:  4.420 

 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 = 0.360 (BCF = 2.293)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.966E+006  hours   (2.069E+005 days)
    Half-Life from Model Lake : 5.417E+007  hours   (2.257E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00621         0.925        1000       
   Water     38              1.44e+003    1000       
   Soil      61.9            2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.32e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement