ChemSpider 2D Image | 2-(Hexylsulfanyl)-3-(2-methylphenyl)-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4(3H)-one | C24H29N3OS

2-(Hexylsulfanyl)-3-(2-methylphenyl)-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4(3H)-one

  • Molecular FormulaC24H29N3OS
  • Average mass407.572 Da
  • Monoisotopic mass407.203125 Da
  • ChemSpider ID1290001

More details:

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

2-(Hexylsulfanyl)-3-(2-methylphenyl)-6,7,8,9-tetrahydropyrimido[4,5-b]chinolin-4(3H)-on [German] [ACD/IUPAC Name]
2-(Hexylsulfanyl)-3-(2-méthylphényl)-6,7,8,9-tétrahydropyrimido[4,5-b]quinoléin-4(3H)-one [French] [ACD/IUPAC Name]
2-(Hexylsulfanyl)-3-(2-methylphenyl)-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4(3H)-one [ACD/IUPAC Name]
Pyrimido[4,5-b]quinolin-4(3H)-one, 2-(hexylthio)-6,7,8,9-tetrahydro-3-(2-methylphenyl)- [ACD/Index Name]
2-hexylsulfanyl-3-(2-methylphenyl)-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
378766-87-1 [RN]

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

ZINC01809542 [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: 595.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.8±3.0 kJ/mol
    Flash Point: 314.1±32.9 °C
    Index of Refraction: 1.644
    Molar Refractivity: 121.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.57
    ACD/LogD (pH 5.5): 6.44
    ACD/BCF (pH 5.5): 46068.19
    ACD/KOC (pH 5.5): 75795.75
    ACD/LogD (pH 7.4): 6.44
    ACD/BCF (pH 7.4): 46068.24
    ACD/KOC (pH 7.4): 75795.84
    Polar Surface Area: 71 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 46.7±7.0 dyne/cm
    Molar Volume: 334.9±7.0 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) =  7.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-012  (Modified Grain method)
    Subcooled liquid VP: 6.32E-010 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):  0.001168
       log Kow used: 7.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.067691 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.281E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.46  (KowWin est)
  Log Kaw used:  -11.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8815
   Biowin2 (Non-Linear Model)     :   0.8640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1039  (months      )
   Biowin4 (Primary Survey Model) :   3.5099  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1492
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6906
 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):  8.43E-008 Pa (6.32E-010 mm Hg)
  Log Koa (Koawin est  ): 18.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.6 
       Octanol/air (Koa) model:  1.53E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.2146 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.449 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.162E+006
      Log Koc:  6.065 

 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 = 4.179 (BCF = 1.509e+004)
       log Kow used: 7.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.046E+010  hours   (4.358E+008 days)
    Half-Life from Model Lake : 1.141E+011  hours   (4.755E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.00056         6.9          1000       
   Water     1.2             1.44e+003    1000       
   Soil      42.3            2.88e+003    1000       
   Sediment  56.5            1.3e+004     0          
     Persistence Time: 6.18e+003 hr

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