ChemSpider 2D Image | 1-{4-[(4-Fluorophenyl)sulfonyl]-1,4-diazepan-1-yl}-4-(5-methyl-2-thienyl)-1,4-butanedione | C20H23FN2O4S2

1-{4-[(4-Fluorophenyl)sulfonyl]-1,4-diazepan-1-yl}-4-(5-methyl-2-thienyl)-1,4-butanedione

  • Molecular FormulaC20H23FN2O4S2
  • Average mass438.536 Da
  • Monoisotopic mass438.108337 Da
  • ChemSpider ID10998814

More details:

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

1,4-Butanedione, 1-[4-[(4-fluorophenyl)sulfonyl]hexahydro-1H-1,4-diazepin-1-yl]-4-(5-methyl-2-thienyl)- [ACD/Index Name]
1-{4-[(4-Fluorophenyl)sulfonyl]-1,4-diazepan-1-yl}-4-(5-methyl-2-thienyl)-1,4-butanedione [ACD/IUPAC Name]
1-{4-[(4-Fluorophényl)sulfonyl]-1,4-diazépan-1-yl}-4-(5-méthyl-2-thiényl)-1,4-butanedione [French] [ACD/IUPAC Name]
1-{4-[(4-Fluorphenyl)sulfonyl]-1,4-diazepan-1-yl}-4-(5-methyl-2-thienyl)-1,4-butandion [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 650.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 347.2±34.3 °C
Index of Refraction: 1.592
Molar Refractivity: 110.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 85.43
ACD/KOC (pH 5.5): 839.96
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 85.43
ACD/KOC (pH 7.4): 839.96
Polar Surface Area: 111 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 327.2±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-012  (Modified Grain method)
    Subcooled liquid VP: 3.85E-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):  12.9
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.799E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -14.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0004
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6716  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0425
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6161
 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):  5.13E-008 Pa (3.85E-010 mm Hg)
  Log Koa (Koawin est  ): 16.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  58.4 
       Octanol/air (Koa) model:  1.33E+004 
   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 =  76.0030 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.689 Hrs
   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    :  3.082E+004
      Log Koc:  4.489 

 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 = 0.385 (BCF = 2.426)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.574E+012  hours   (3.572E+011 days)
    Half-Life from Model Lake : 9.353E+013  hours   (3.897E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       1.59e-006       3.38         1000       
   Water     12.3            4.32e+003    1000       
   Soil      87.6            8.64e+003    1000       
   Sediment  0.111           3.89e+004    0          
     Persistence Time: 4.71e+003 hr

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