ChemSpider 2D Image | 2-{[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl}-4-(5-methyl-2-furyl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile | C23H20N2O4S

2-{[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl}-4-(5-methyl-2-furyl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

  • Molecular FormulaC23H20N2O4S
  • Average mass420.481 Da
  • Monoisotopic mass420.114380 Da
  • ChemSpider ID954912

More details:

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

2-{[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl}-4-(5-methyl-2-furyl)-5,6,7,8-tetrahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]
2-{[2-(3,4-Dihydroxyphényl)-2-oxoéthyl]sulfanyl}-4-(5-méthyl-2-furyl)-5,6,7,8-tétrahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
2-{[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl}-4-(5-methyl-2-furyl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]
2-{[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl}-4-(5-methyl-2-furyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
3-Quinolinecarbonitrile, 2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]thio]-5,6,7,8-tetrahydro-4-(5-methyl-2-furanyl)- [ACD/Index Name]
2-[2-(3,4-DIHYDROXYPHENYL)-2-OXOETHYL]SULFANYL-4-(5-METHYLFURAN-2-YL)-5,6,7,8-TETRAHYDROQUINOLINE-3-CARBONITRILE
2-[2-(3,4-dihydroxyphenyl)-2-oxoethylthio]-4-(5-methyl(2-furyl))-5,6,7,8-tetrahydroquinoline-3-carbonitrile
2-{[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl}-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
2-{[2-(3,4-dihydroxyphenyl)-2-oxoethyl]thio}-4-(5-methyl-2-furyl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
313704-90-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2241/0094345 [DBID]
BAS 01369714 [DBID]
BIM-0041264.P001 [DBID]
CBMicro_041000 [DBID]
ChemDiv1_003258 [DBID]
ChemDivAM_000058 [DBID]
EU-0037921 [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: 677.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.0±3.0 kJ/mol
Flash Point: 363.6±31.5 °C
Index of Refraction: 1.696
Molar Refractivity: 112.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2739.40
ACD/KOC (pH 5.5): 10019.63
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1445.76
ACD/KOC (pH 7.4): 5288.02
Polar Surface Area: 133 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 82.5±5.0 dyne/cm
Molar Volume: 292.5±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-016  (Modified Grain method)
    Subcooled liquid VP: 2.24E-013 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):  0.2888
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17771 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.92E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.790E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -18.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1023
   Biowin2 (Non-Linear Model)     :   0.9585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8391  (months      )
   Biowin4 (Primary Survey Model) :   3.0087  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1944
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0598
 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):  2.99E-011 Pa (2.24E-013 mm Hg)
  Log Koa (Koawin est  ): 23.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+005 
       Octanol/air (Koa) model:  5.73E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.6911 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.275 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.235E+006
      Log Koc:  6.349 

 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 = 2.259 (BCF = 181.4)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  8.92E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.346E+017  hours   (5.608E+015 days)
    Half-Life from Model Lake : 1.468E+018  hours   (6.118E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       2.59e-007       2.55         1000       
   Water     6.42            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  16.8            1.3e+004     0          
     Persistence Time: 3.42e+003 hr

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