ChemSpider 2D Image | 2-{4-[(4-Chloro-3-fluorophenyl)sulfonyl]-1,4-diazepan-1-yl}-6-methoxy-3-quinolinecarbonitrile | C22H20ClFN4O3S

2-{4-[(4-Chloro-3-fluorophenyl)sulfonyl]-1,4-diazepan-1-yl}-6-methoxy-3-quinolinecarbonitrile

  • Molecular FormulaC22H20ClFN4O3S
  • Average mass474.936 Da
  • Monoisotopic mass474.092865 Da
  • ChemSpider ID1199536

More details:

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

2-{4-[(4-Chlor-3-fluorphenyl)sulfonyl]-1,4-diazepan-1-yl}-6-methoxy-3-chinolincarbonitril [German] [ACD/IUPAC Name]
2-{4-[(4-Chloro-3-fluorophényl)sulfonyl]-1,4-diazépan-1-yl}-6-méthoxy-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
2-{4-[(4-Chloro-3-fluorophenyl)sulfonyl]-1,4-diazepan-1-yl}-6-methoxy-3-quinolinecarbonitrile [ACD/IUPAC Name]
3-Quinolinecarbonitrile, 2-[4-[(4-chloro-3-fluorophenyl)sulfonyl]hexahydro-1H-1,4-diazepin-1-yl]-6-methoxy- [ACD/Index Name]

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

ASN 06539156 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 679.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.7±3.0 kJ/mol
Flash Point: 364.7±34.3 °C
Index of Refraction: 1.681
Molar Refractivity: 120.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 938.68
ACD/KOC (pH 5.5): 4661.57
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 944.70
ACD/KOC (pH 7.4): 4691.44
Polar Surface Area: 95 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 73.7±5.0 dyne/cm
Molar Volume: 318.0±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.45E-014  (Modified Grain method)
    Subcooled liquid VP: 3.95E-011 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):  0.07765
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.605E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -14.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2373
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1408  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7346  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3386
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8107
 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):  5.27E-009 Pa (3.95E-011 mm Hg)
  Log Koa (Koawin est  ): 18.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  570 
       Octanol/air (Koa) model:  1.71E+006 
   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 = 105.5759 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.216 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    :  1.026E+006
      Log Koc:  6.011 

 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 = 2.780 (BCF = 602.9)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.1E+013  hours   (4.583E+011 days)
    Half-Life from Model Lake :   1.2E+014  hours   (5E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       7.55e-006       2.43         1000       
   Water     3.55            4.32e+003    1000       
   Soil      90.8            8.64e+003    1000       
   Sediment  5.68            3.89e+004    0          
     Persistence Time: 8.6e+003 hr

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