ChemSpider 2D Image | 2-(3-Cyclopentylmethyl-quinolin-2-ylsulfanyl)-1-phenyl-ethanone | C23H23NOS

2-(3-Cyclopentylmethyl-quinolin-2-ylsulfanyl)-1-phenyl-ethanone

  • Molecular FormulaC23H23NOS
  • Average mass361.500 Da
  • Monoisotopic mass361.150024 Da
  • ChemSpider ID2470063

More details:

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

2-(3-Cyclopentylmethyl-quinolin-2-ylsulfanyl)-1-phenyl-ethanone
2-{[3-(Cyclopentylmethyl)-2-chinolinyl]sulfanyl}-1-phenylethanon [German] [ACD/IUPAC Name]
2-{[3-(Cyclopentylméthyl)-2-quinoléinyl]sulfanyl}-1-phényléthanone [French] [ACD/IUPAC Name]
2-{[3-(Cyclopentylmethyl)-2-quinolinyl]sulfanyl}-1-phenylethanone [ACD/IUPAC Name]
Ethanone, 2-[[3-(cyclopentylmethyl)-2-quinolinyl]thio]-1-phenyl- [ACD/Index Name]
2-(3-Cyclopentylmethylquinolin-2-ylsulfanyl)-1-phenylethanone
2-[[3-(CYCLOPENTYLMETHYL)-2-QUINOLINYL]THIO]-1-PHENYL-ETHANONE
2-{[3-(CYCLOPENTYLMETHYL)QUINOLIN-2-YL]SULFANYL}-1-PHENYLETHAN-1-ONE
2-{[3-(CYCLOPENTYLMETHYL)QUINOLIN-2-YL]SULFANYL}-1-PHENYLETHANONE
606113-73-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 06262665 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 535.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 277.7±28.7 °C
Index of Refraction: 1.655
Molar Refractivity: 109.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 5.73
ACD/BCF (pH 5.5): 13345.37
ACD/KOC (pH 5.5): 31216.57
ACD/LogD (pH 7.4): 5.73
ACD/BCF (pH 7.4): 13357.55
ACD/KOC (pH 7.4): 31245.07
Polar Surface Area: 55 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 299.4±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) =  6.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-010  (Modified Grain method)
    Subcooled liquid VP: 2.77E-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):  0.007363
       log Kow used: 6.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21135 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.815E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.86  (KowWin est)
  Log Kaw used:  -8.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7650
   Biowin2 (Non-Linear Model)     :   0.4498
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3250  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2403  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0783
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8283
 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):  3.69E-006 Pa (2.77E-008 mm Hg)
  Log Koa (Koawin est  ): 14.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.812 
       Octanol/air (Koa) model:  208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.4794 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.356 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.506E+006
      Log Koc:  6.178 

 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 = 3.739 (BCF = 5487)
       log Kow used: 6.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.326E+006  hours   (2.219E+005 days)
    Half-Life from Model Lake : 5.811E+007  hours   (2.421E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.0209          4.71         1000       
   Water     1.97            900          1000       
   Soil      37.9            1.8e+003     1000       
   Sediment  60.1            8.1e+003     0          
     Persistence Time: 3.61e+003 hr

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