ChemSpider 2D Image | (2-{[8-(Dimethylamino)octyl]sulfanyl}-6-isopropyl-3-pyridinyl)(2-thienyl)methanone | C23H34N2OS2

(2-{[8-(Dimethylamino)octyl]sulfanyl}-6-isopropyl-3-pyridinyl)(2-thienyl)methanone

  • Molecular FormulaC23H34N2OS2
  • Average mass418.659 Da
  • Monoisotopic mass418.211243 Da
  • ChemSpider ID169581

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

(2-{[8-(Dimethylamino)octyl]sulfanyl}-6-isopropyl-3-pyridinyl)(2-thienyl)methanon [German] [ACD/IUPAC Name]
(2-{[8-(Dimethylamino)octyl]sulfanyl}-6-isopropyl-3-pyridinyl)(2-thienyl)methanone [ACD/IUPAC Name]
(2-{[8-(Diméthylamino)octyl]sulfanyl}-6-isopropyl-3-pyridinyl)(2-thiényl)méthanone [French] [ACD/IUPAC Name]
[2-{[8-(dimethylamino)octyl]sulfanyl}-6-(propan-2-yl)pyridin-3-yl](thiophen-2-yl)methanone
Methanone, (2-((8-(dimethylamino)octyl)thio)-6-(1-methylethyl)-3-pyridinyl)-2-thienyl-
Methanone, [2-[[8-(dimethylamino)octyl]thio]-6-(1-methylethyl)-3-pyridinyl]-2-thienyl- [ACD/Index Name]
(8-{[6-ISOPROPYL-3-(THIOPHENE-2-CARBONYL)PYRIDIN-2-YL]SULFANYL}OCTYL)DIMETHYLAMINE
[2-(8-Dimethylamino-octylsulfanyl)-6-isopropyl-pyridin-3-yl]-thiophen-2-yl-methanone
[2-[8-(dimethylamino)octylsulfanyl]-6-propan-2-ylpyridin-3-yl]-thiophen-2-ylmethanone
129184-48-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Y 29794 [DBID]
Y-29794 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 540.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.5±30.1 °C
Index of Refraction: 1.570
Molar Refractivity: 124.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.50
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 23.54
ACD/KOC (pH 5.5): 44.72
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 138.71
ACD/KOC (pH 7.4): 263.49
Polar Surface Area: 87 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 378.4±5.0 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) =  6.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-010  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  0.02858
       log Kow used: 6.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.893E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.93  (KowWin est)
  Log Kaw used:  -9.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2499
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7077  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8462  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1057
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6585
 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):  2.83E-006 Pa (2.12E-008 mm Hg)
  Log Koa (Koawin est  ): 16.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06 
       Octanol/air (Koa) model:  4.65E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.7737 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.492E+006
      Log Koc:  6.174 

 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 = 2.299 (BCF = 199.3)
       log Kow used: 6.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.089E+008  hours   (4.538E+006 days)
    Half-Life from Model Lake : 1.188E+009  hours   (4.95E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.000577        2.28         1000       
   Water     0.682           4.32e+003    1000       
   Soil      53              8.64e+003    1000       
   Sediment  46.3            3.89e+004    0          
     Persistence Time: 1.43e+004 hr




                    

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