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2-{Ethyl[5-(1-{[4-(trifluoromethyl)phenyl]sulfonyl}-4-piperidinyl)-4-pentyn-1-yl]amino}ethanol

ChemSpider ID: 11306539
Molecular Formula: C₂₁H₂₉F₃N₂O₃S
Monoisotopic mass: 446.185089 Da
Systematic name

2-{Ethyl[5-(1-{[4-(trifluoromethyl)phenyl]sulfonyl}-4-piperidinyl)-4-pentyn-1-yl]amino}ethanol
SMILES and InChIs

SMILES:

O=S(=O)(c1ccc(cc1)C(F)(F)F)N2CCC(C#CCCCN(CC)CCO)CC2 Copied

Std. InChI:

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

Std. InChIKey:

IQHMDJIRXLAIJB-UHFFFAOYSA-N Copied

ChemSpider Searches

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

ACD/LogP:	4.155	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.35	ACD/LogD (pH 7.4):	2.92
ACD/BCF (pH 5.5):	1.33	ACD/BCF (pH 7.4):	49.59
ACD/KOC (pH 5.5):	6.79	ACD/KOC (pH 7.4):	254.10
#H bond acceptors:	5	#H bond donors:	1
#Freely Rotating Bonds:	10	Polar Surface Area:	69.23 Å²
Index of Refraction:	1.555	Molar Refractivity:	110.639 cm³
Molar Volume:	344.769 cm³	Polarizability:	43.861 10^-24cm³
Surface Tension:	51.0849990844727 dyne/cm	Density:	1.295 g/cm³
Flash Point:	282.347 °C	Enthalpy of Vaporization:	86.463 kJ/mol
Boiling Point:	543.249 °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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-013  (Modified Grain method)
    Subcooled liquid VP: 5.86E-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):  9.792
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0101 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.880E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -11.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0320
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6046  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7706  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0667
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8520
 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):  7.81E-009 Pa (5.86E-011 mm Hg)
  Log Koa (Koawin est  ): 14.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  384 
       Octanol/air (Koa) model:  230 
   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 =  91.1572 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.408 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.326E+005
      Log Koc:  5.122 

 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 = 1.546 (BCF = 35.18)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.248E+009  hours   (3.437E+008 days)
    Half-Life from Model Lake : 8.998E+010  hours   (3.749E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.00463         2.81         1000       
   Water     4.74            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.06            3.89e+004    0          
     Persistence Time: 7e+003 hr