ChemSpider 2D Image | 5-(3-Cyano-6-{[2-(5-fluoro-2-methoxyphenoxy)ethyl]amino}-2-methyl-3-hexanyl)-2-methoxybenzenesulfonamide | C24H32FN3O5S

5-(3-Cyano-6-{[2-(5-fluoro-2-methoxyphenoxy)ethyl]amino}-2-methyl-3-hexanyl)-2-methoxybenzenesulfonamide

  • Molecular FormulaC24H32FN3O5S
  • Average mass493.591 Da
  • Monoisotopic mass493.204681 Da
  • ChemSpider ID159839

More details:

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

5-(3-Cyan-6-{[2-(5-fluor-2-methoxyphenoxy)ethyl]amino}-2-methyl-3-hexanyl)-2-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]
5-(3-Cyano-6-{[2-(5-fluoro-2-methoxyphenoxy)ethyl]amino}-2-methyl-3-hexanyl)-2-methoxybenzenesulfonamide [ACD/IUPAC Name]
5-(3-Cyano-6-{[2-(5-fluoro-2-méthoxyphénoxy)éthyl]amino}-2-méthyl-3-hexanyl)-2-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
5-(3-Cyano-6-{[2-(5-fluoro-2-methoxyphenoxy)ethyl]amino}-2-methylhexan-3-yl)-2-methoxybenzenesulfonamide
Benzenesulfonamide, 5-[1-cyano-4-[[2-(5-fluoro-2-methoxyphenoxy)ethyl]amino]-1-(1-methylethyl)butyl]-2-methoxy- [ACD/Index Name]
125153-61-9 [RN]
5-(1-cyano-4-((2-(5-fluoro-2-methoxyphenoxy)ethyl)amino)-1-isopropylbutyl)-2-methoxybenzenesulfonami
5-(1-cyano-4-((2-(5-fluoro-2-methoxyphenoxy)ethyl)amino)-1-isopropylbutyl)-2-methoxybenzenesulfonamide
5-Cfmbs
Benzenesulfonamide, 5-(1-cyano-4-((2-(5-fluoro-2-methoxyphenoxy)ethyl)amino)-1-(1-methylethyl)butyl)-2-methoxy-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 681.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.9±3.0 kJ/mol
Flash Point: 365.7±34.3 °C
Index of Refraction: 1.543
Molar Refractivity: 128.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 2.53
ACD/KOC (pH 7.4): 25.81
Polar Surface Area: 132 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 407.3±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-013  (Modified Grain method)
    Subcooled liquid VP: 5.14E-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):  6.961
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.213E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -15.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3752
   Biowin2 (Non-Linear Model)     :   0.0228
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2570  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2051  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2667
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2864
 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):  6.85E-009 Pa (5.14E-011 mm Hg)
  Log Koa (Koawin est  ): 18.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  438 
       Octanol/air (Koa) model:  1.99E+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 = 147.1152 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.872 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    :  1.044E+006
      Log Koc:  6.019 

 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 = 1.821 (BCF = 66.27)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.319E+014  hours   (9.661E+012 days)
    Half-Life from Model Lake : 2.529E+015  hours   (1.054E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       3.34e-007       1.74         1000       
   Water     5.49            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  0.316           3.89e+004    0          
     Persistence Time: 7.17e+003 hr

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