InChI=1/C20H23N3OS/c1-2-22-10-12-23(13-11-22)19(17-6-4-14-25-17)16-8-7-15-5-3-9-21-18(15)20(16)24/h3-9,14,19,24H,2,10-13H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	2805505
Empirical Formula:	C₂₀H₂₃N₃OS
Molecular Weight:	353.4811
Nominal Mass:	353 Da
Average Mass:	353.4811 Da
Monoisotopic Mass:	353.156182 Da

Systematic Name:

7-[(4-ethylpiperazin-1-yl)(thiophen-2-yl)methyl]quinolin-8-ol

SMILES:

Oc1c4ncccc4ccc1C(N2CCN(CC)CC2)c3sccc3 Copy

InChI:

InChI=1/C20H23N3OS/c1-2-22-10-12-23(13-11-22)19(17-6-4-14-25-17)16-8-7-15-5-3-9-21-18(15)20(16)24/h3-9,14,19,24H,2,10-13H2,1H3 Copy

InChIKey:

VIYYFLSFUIKSSY-UHFFFAOYAD

Std. InChI:

Copy

Std. InChIKey:

Patents

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Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	2.27	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.69	ACD/LogD (pH 7.4):	0.69
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	10.72
#H bond acceptors:	4	#H bond donors:	1
#Freely Rotating Bonds:	5	Polar Surface Area:	56.84 Å²
Index of Refraction:	1.66	Molar Refractivity:	104.67 cm³
Molar Volume:	283.5 cm³	Polarizability:	41.49 10^-24cm³
Surface Tension:	57.1 dyne/cm	Density:	1.246 g/cm³
Flash Point:	266.2 °C	Enthalpy of Vaporization:	81.85 kJ/mol
Boiling Point:	516.6 °C at 760 mmHg	Vapour Pressure:	2.72E-11 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-011  (Modified Grain method)
    Subcooled liquid VP: 4.19E-009 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):  696.5
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  256.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.63E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.925E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -16.567  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2846
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9648  (months      )
   Biowin4 (Primary Survey Model) :   2.8014  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2602
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4969
 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):  5.59E-007 Pa (4.19E-009 mm Hg)
  Log Koa (Koawin est  ): 19.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37 
       Octanol/air (Koa) model:  8.07E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.6151 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.408 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.542E+006
      Log Koc:  6.405 

 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 = 1.569 (BCF = 37.03)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  6.63E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.66E+015  hours   (6.918E+013 days)
    Half-Life from Model Lake : 1.811E+016  hours   (7.547E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       1.01e-009       0.88         1000       
   Water     11              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.244           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

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