ChemSpider 2D Image | 2-[(4-Chlorophenyl)sulfanyl]-6-methoxy-3-quinolinecarbaldehyde | C17H12ClNO2S

2-[(4-Chlorophenyl)sulfanyl]-6-methoxy-3-quinolinecarbaldehyde

  • Molecular FormulaC17H12ClNO2S
  • Average mass329.801 Da
  • Monoisotopic mass329.027740 Da
  • ChemSpider ID701698

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

2-[(4-Chlorophényl)sulfanyl]-6-méthoxy-3-quinoléinecarbaldéhyde [French] [ACD/IUPAC Name]
2-[(4-Chlorophenyl)sulfanyl]-6-methoxy-3-quinolinecarbaldehyde [ACD/IUPAC Name]
2-[(4-Chlorphenyl)sulfanyl]-6-methoxy-3-chinolincarbaldehyd [German] [ACD/IUPAC Name]
3-Quinolinecarboxaldehyde, 2-[(4-chlorophenyl)thio]-6-methoxy- [ACD/Index Name]
2-(4-chlorophenyl)sulfanyl-6-methoxyquinoline-3-carbaldehyde
2-(4-Chloro-phenylsulfanyl)-6-methoxy-quinoline-3-carbaldehyde
2-[(4-CHLOROPHENYL)SULFANYL]-6-METHOXYQUINOLINE-3-CARBALDEHYDE
2-[(4-chlorophenyl)thio]-6-methoxy-3-quinolinecarbaldehyde
433694-74-7 [RN]
AC1LFFCW
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00309623 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 504.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 258.6±30.1 °C
    Index of Refraction: 1.694
    Molar Refractivity: 91.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.83
    ACD/LogD (pH 5.5): 5.22
    ACD/BCF (pH 5.5): 5434.18
    ACD/KOC (pH 5.5): 16413.47
    ACD/LogD (pH 7.4): 5.22
    ACD/BCF (pH 7.4): 5434.22
    ACD/KOC (pH 7.4): 16413.58
    Polar Surface Area: 64 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 65.1±5.0 dyne/cm
    Molar Volume: 237.0±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-009  (Modified Grain method)
    Subcooled liquid VP: 2.25E-007 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):  0.5539
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.930E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -9.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8247
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2279  (months      )
   Biowin4 (Primary Survey Model) :   3.4803  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4099
   Biowin6 (MITI Non-Linear Model):   0.1027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1086
 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):  3E-005 Pa (2.25E-007 mm Hg)
  Log Koa (Koawin est  ): 14.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  26.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.783 
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.5151 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.541 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.836 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.914E+004
      Log Koc:  4.464 

 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 = 3.060 (BCF = 1147)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.254E+007  hours   (2.606E+006 days)
    Half-Life from Model Lake : 6.823E+008  hours   (2.843E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.000416        5.08         1000       
   Water     6.61            1.44e+003    1000       
   Soil      77.9            2.88e+003    1000       
   Sediment  15.5            1.3e+004     0          
     Persistence Time: 3.36e+003 hr

    Click to predict properties on the Chemicalize site


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