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Search term: MF = 'C_{23}H_{21}NOS'
ChemSpider 2D Image | [2-(Benzylsulfanyl)phenyl](3,4-dihydro-1(2H)-quinolinyl)methanone | C23H21NOS

[2-(Benzylsulfanyl)phenyl](3,4-dihydro-1(2H)-quinolinyl)methanone

  • Molecular FormulaC23H21NOS
  • Average mass359.484 Da
  • Monoisotopic mass359.134369 Da
  • ChemSpider ID489083

More details:

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

(2-Benzylsulfanyl-phenyl)-(3,4-dihydro-2H-quinolin-1-yl)-methanone
[2-(Benzylsulfanyl)phenyl](3,4-dihydro-1(2H)-chinolinyl)methanon [German] [ACD/IUPAC Name]
[2-(Benzylsulfanyl)phényl](3,4-dihydro-1(2H)-quinoléinyl)méthanone [French] [ACD/IUPAC Name]
[2-(Benzylsulfanyl)phenyl](3,4-dihydro-1(2H)-quinolinyl)methanone [ACD/IUPAC Name]
[2-(benzylsulfanyl)phenyl](3,4-dihydroquinolin-1(2H)-yl)methanone
Methanone, (3,4-dihydro-1(2H)-quinolinyl)[2-[(phenylmethyl)thio]phenyl]- [ACD/Index Name]
(2-benzylsulfanylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
1-[2-(benzylsulfanyl)benzoyl]-1,2,3,4-tetrahydroquinoline
1-[2-(benzylthio)benzoyl]-1,2,3,4-tetrahydroquinoline
2-(phenylmethylthio)phenyl 1,2,3,4-tetrahydroquinolyl ketone
More...

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

TimTec1_001844 [DBID]
ZINC01084522 [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: 540.2±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: 1.680
Molar Refractivity: 109.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1351.32
ACD/KOC (pH 5.5): 6061.72
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1351.32
ACD/KOC (pH 7.4): 6061.72
Polar Surface Area: 46 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 59.3±5.0 dyne/cm
Molar Volume: 289.1±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-010  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  0.06521
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0089776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.211E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -8.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9693
   Biowin2 (Non-Linear Model)     :   0.9513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2977  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1958
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1234
 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):  2.41E-006 Pa (1.81E-008 mm Hg)
  Log Koa (Koawin est  ): 14.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.9889 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.791 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.199E+005
      Log Koc:  5.342 

 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 = 3.736 (BCF = 5449)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.921E+007  hours   (1.217E+006 days)
    Half-Life from Model Lake : 3.187E+008  hours   (1.328E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       0.0104          5.58         1000       
   Water     4.29            900          1000       
   Soil      52              1.8e+003     1000       
   Sediment  43.7            8.1e+003     0          
     Persistence Time: 2.97e+003 hr

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