ChemSpider 2D Image | tifluadom | C22H20FN3OS

tifluadom

  • Molecular FormulaC22H20FN3OS
  • Average mass393.477 Da
  • Monoisotopic mass393.131104 Da
  • ChemSpider ID103084

More details:






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

280-380-4 [EINECS]
3-Thiophenecarboxamide, N-[[5-(2-fluorophenyl)-2,3-dihydro-1-methyl-1H-1,4-benzodiazepin-2-yl]methyl]- [ACD/Index Name]
5267
83386-35-0 [RN]
N-{[5-(2-Fluorophenyl)-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methyl}-3-thiophenecarboxamide [ACD/IUPAC Name]
N-{[5-(2-Fluorophényl)-1-méthyl-2,3-dihydro-1H-1,4-benzodiazépin-2-yl]méthyl}-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-{[5-(2-Fluorophenyl)-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methyl}thiophene-3-carboxamide
N-{[5-(2-Fluorphenyl)-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methyl}-3-thiophencarboxamid [German] [ACD/IUPAC Name]
tifluadom [Wiki]
1-methyl-2-[(thiophene-3-carbonyl)-aminomethyl]-5-(2-fluorophenyl)-1H-2,3-dihydro-1,4-benzodiazepine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TF8X866L0I [DBID]
UNII:TF8X866L0I [DBID]
C11797 [DBID]
D02694 [DBID]
KC-5103 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 592.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 312.3±30.1 °C
Index of Refraction: 1.652
Molar Refractivity: 112.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 551.89
ACD/KOC (pH 5.5): 3080.31
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 625.33
ACD/KOC (pH 7.4): 3490.16
Polar Surface Area: 73 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 306.6±7.0 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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-012  (Modified Grain method)
    Subcooled liquid VP: 7.62E-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):  1.19
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14626 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.523E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -12.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2449
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6137  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2109  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2269
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9905
 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):  1.02E-007 Pa (7.62E-010 mm Hg)
  Log Koa (Koawin est  ): 16.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.5 
       Octanol/air (Koa) model:  5.36E+003 
   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 = 227.3537 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.393E+005
      Log Koc:  5.531 

 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 = 2.411 (BCF = 257.9)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.442E+010  hours   (3.934E+009 days)
    Half-Life from Model Lake :  1.03E+012  hours   (4.292E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       3.85e-005       1.13         1000       
   Water     4.02            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.92            3.89e+004    0          
     Persistence Time: 8.13e+003 hr




                    

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