ChemSpider 2D Image | Trecetilide | C21H37FN2O3S

Trecetilide

  • Molecular FormulaC21H37FN2O3S
  • Average mass416.594 Da
  • Monoisotopic mass416.250885 Da
  • ChemSpider ID143310

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

180918-68-7 [RN]
3R7HJU91EJ
Methanesulfonamide, N-[4-[(1S)-4-[ethyl(6-fluoro-6-methylheptyl)amino]-1-hydroxybutyl]phenyl]- [ACD/Index Name]
N-(4-{(1S)-4-[Ethyl(6-fluor-6-methylheptyl)amino]-1-hydroxybutyl}phenyl)methansulfonamid [German] [ACD/IUPAC Name]
N-(4-{(1S)-4-[Ethyl(6-fluoro-6-methylheptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide [ACD/IUPAC Name]
N-(4-{(1S)-4-[Éthyl(6-fluoro-6-méthylheptyl)amino]-1-hydroxybutyl}phényl)méthanesulfonamide [French] [ACD/IUPAC Name]
Trecetilida [Spanish] [INN]
Trecetilide [INN]
Trécétilide [French] [INN]
Trecetilidum [Latin] [INN]
More...

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

7758 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 538.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 279.6±32.9 °C
Index of Refraction: 1.526
Molar Refractivity: 114.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.60
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 2.93
ACD/KOC (pH 7.4): 17.35
Polar Surface Area: 78 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 371.8±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-012  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  2.708
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.534E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -10.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3188
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9716  (months      )
   Biowin4 (Primary Survey Model) :   2.9347  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1036
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8733
 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):  2.87E-008 Pa (2.15E-010 mm Hg)
  Log Koa (Koawin est  ): 15.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  105 
       Octanol/air (Koa) model:  249 
   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 = 165.5935 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.775 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    :  9254
      Log Koc:  3.966 

 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 = 1.219 (BCF = 16.56)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.138E+009  hours   (4.742E+007 days)
    Half-Life from Model Lake : 1.242E+010  hours   (5.173E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.0148          1.55         1000       
   Water     8.83            1.44e+003    1000       
   Soil      79.1            2.88e+003    1000       
   Sediment  12              1.3e+004     0          
     Persistence Time: 2.51e+003 hr

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