ChemSpider 2D Image | Quinabactin | C20H24N2O3S

Quinabactin

  • Molecular FormulaC20H24N2O3S
  • Average mass372.481 Da
  • Monoisotopic mass372.150757 Da
  • ChemSpider ID20916028

More details:

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

1-(4-Methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydro-6-chinolinyl)methansulfonamid [German] [ACD/IUPAC Name]
1-(4-Méthylphényl)-N-(2-oxo-1-propyl-1,2,3,4-tétrahydro-6-quinoléinyl)méthanesulfonamide [French] [ACD/IUPAC Name]
1-(4-Methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydro-6-quinolinyl)methanesulfonamide [ACD/IUPAC Name]
Benzenemethanesulfonamide, 4-methyl-N-(1,2,3,4-tetrahydro-2-oxo-1-propyl-6-quinolinyl)- [ACD/Index Name]
Quinabactin
1-(4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
946270-26-4 [RN]
A1O
N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-(p-tolyl)methanesulfonamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 618.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 327.9±34.3 °C
Index of Refraction: 1.614
Molar Refractivity: 102.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 323.80
ACD/KOC (pH 5.5): 2179.97
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 322.00
ACD/KOC (pH 7.4): 2167.82
Polar Surface Area: 75 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 295.4±3.0 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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-011  (Modified Grain method)
    Subcooled liquid VP: 1.92E-009 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):  2.602
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2361 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-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.034E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -10.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8897
   Biowin2 (Non-Linear Model)     :   0.8271
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1721  (months      )
   Biowin4 (Primary Survey Model) :   3.3787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1628
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0483
 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):  2.56E-007 Pa (1.92E-009 mm Hg)
  Log Koa (Koawin est  ): 13.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  17.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.6030 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.905E+004
      Log Koc:  4.592 

 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 = 2.221 (BCF = 166.5)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.407E+008  hours   (2.253E+007 days)
    Half-Life from Model Lake : 5.898E+009  hours   (2.458E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.00648         3.23         1000       
   Water     9.13            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  1.63            1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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