ChemSpider 2D Image | 4-(4-Fluorophenyl)-N-(3-methoxyphenyl)-7,8,9,10-tetrahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepine-5(6H)-carboxamide | C28H26FN3O2S

4-(4-Fluorophenyl)-N-(3-methoxyphenyl)-7,8,9,10-tetrahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepine-5(6H)-carboxamide

  • Molecular FormulaC28H26FN3O2S
  • Average mass487.588 Da
  • Monoisotopic mass487.172974 Da
  • ChemSpider ID20293205

More details:

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

4-(4-Fluorophenyl)-N-(3-methoxyphenyl)-7,8,9,10-tetrahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepine-5(6H)-carboxamide [ACD/IUPAC Name]
4-(4-Fluorophényl)-N-(3-méthoxyphényl)-7,8,9,10-tétrahydro-4H-[1]benzothiéno[3,2-f]pyrrolo[1,2-a][1,4]diazépine-5(6H)-carboxamide [French] [ACD/IUPAC Name]
4-(4-Fluorphenyl)-N-(3-methoxyphenyl)-7,8,9,10-tetrahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepin-5(6H)-carboxamid [German] [ACD/IUPAC Name]
4H-[1]Benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepine-5(6H)-carboxamide, 4-(4-fluorophenyl)-7,8,9,10-tetrahydro-N-(3-methoxyphenyl)- [ACD/Index 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: 720.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.2±3.0 kJ/mol
Flash Point: 389.4±32.9 °C
Index of Refraction: 1.690
Molar Refractivity: 137.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.65
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12134.21
ACD/KOC (pH 5.5): 29169.16
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 12133.89
ACD/KOC (pH 7.4): 29168.39
Polar Surface Area: 75 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 51.9±7.0 dyne/cm
Molar Volume: 358.3±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) =  7.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26E-015  (Modified Grain method)
    Subcooled liquid VP: 4.27E-012 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):  3.292e-005
       log Kow used: 7.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00012865 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.220E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.39  (KowWin est)
  Log Kaw used:  -16.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0533
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5069  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0978  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5724
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5731
 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):  5.69E-010 Pa (4.27E-012 mm Hg)
  Log Koa (Koawin est  ): 24.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E+003 
       Octanol/air (Koa) model:  2.92E+011 
   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 = 218.7367 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.364E+007
      Log Koc:  7.135 

 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 = 4.282 (BCF = 1.915e+004)
       log Kow used: 7.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.565E+015  hours   (1.069E+014 days)
    Half-Life from Model Lake : 2.798E+016  hours   (1.166E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       1.94e-007       1.17         1000       
   Water     0.616           4.32e+003    1000       
   Soil      53              8.64e+003    1000       
   Sediment  46.4            3.89e+004    0          
     Persistence Time: 1.49e+004 hr

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