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N-Ethyl-N-(2-methoxyethyl)-4-(1-{[4-(trifluoromethyl)phenyl]sulfonyl}-4-piperidinyl)-3-butyn-1-amine

ChemSpider ID: 11306478
Molecular Formula: C₂₁H₂₉F₃N₂O₃S
Monoisotopic mass: 446.185089 Da
Systematic name

N-Ethyl-N-(2-methoxyethyl)-4-(1-{[4-(trifluoromethyl)phenyl]sulfonyl}-4-piperidinyl)-3-butyn-1-amine
SMILES and InChIs

SMILES:

O=S(=O)(c1ccc(cc1)C(F)(F)F)N2CCC(C#CCCN(CC)CCOC)CC2 Copied

Std. InChI:

InChI=1S/C21H29F3N2O3S/c1-3-25(16-17-29-2)13-5-4-6-18-11-14-26(15-12-18)30(27,28)20-9-7-19(8-10-20)21(22,23)24/h7-10,18H,3,5,11-17H2,1-2H3 Copied

Std. InChIKey:

WXMUSRKIZYWNLT-UHFFFAOYSA-N Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	3.364	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.99	ACD/LogD (pH 7.4):	2.70
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	45.47
ACD/KOC (pH 5.5):	6.77	ACD/KOC (pH 7.4):	345.29
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	9	Polar Surface Area:	58.23 Å²
Index of Refraction:	1.54	Molar Refractivity:	110.844 cm³
Molar Volume:	353.494 cm³	Polarizability:	43.942 10^-24cm³
Surface Tension:	46.8950004577637 dyne/cm	Density:	1.263 g/cm³
Flash Point:	264.798 °C	Enthalpy of Vaporization:	78.583 kJ/mol
Boiling Point:	514.232 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.02E-010  (Modified Grain method)
    Subcooled liquid VP: 6.55E-008 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):  6.502
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6129 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.247E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -8.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5381
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4360  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6314  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2754
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3475
 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):  8.73E-006 Pa (6.55E-008 mm Hg)
  Log Koa (Koawin est  ): 12.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.344 
       Octanol/air (Koa) model:  1.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.925 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.1384 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.134 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.384E+005
      Log Koc:  5.377 

 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 = 2.357 (BCF = 227.3)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.418E+007  hours   (1.424E+006 days)
    Half-Life from Model Lake : 3.728E+008  hours   (1.553E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.00112         2.27         1000       
   Water     4.2             4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.66            3.89e+004    0          
     Persistence Time: 7.79e+003 hr