ChemSpider 2D Image | 3,4-Dihydro-1(2H)-quinolinyl[3-(4-morpholinylsulfonyl)phenyl]methanone | C20H22N2O4S

3,4-Dihydro-1(2H)-quinolinyl[3-(4-morpholinylsulfonyl)phenyl]methanone

  • Molecular FormulaC20H22N2O4S
  • Average mass386.465 Da
  • Monoisotopic mass386.130035 Da
  • ChemSpider ID943465

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

(3,4-Dihydro-2H-quinolin-1-yl)-[3-(morpholine-4-sulfonyl)-phenyl]-methanone
3,4-Dihydro-1(2H)-chinolinyl[3-(4-morpholinylsulfonyl)phenyl]methanon [German] [ACD/IUPAC Name]
3,4-Dihydro-1(2H)-quinoléinyl[3-(4-morpholinylsulfonyl)phényl]méthanone [French] [ACD/IUPAC Name]
3,4-Dihydro-1(2H)-quinolinyl[3-(4-morpholinylsulfonyl)phenyl]methanone [ACD/IUPAC Name]
Methanone, (3,4-dihydro-1(2H)-quinolinyl)[3-(4-morpholinylsulfonyl)phenyl]- [ACD/Index Name]
(3,4-dihydroquinolin-1(2H)-yl)(3-(morpholinosulfonyl)phenyl)methanone
1-[3-(4-morpholinylsulfonyl)benzoyl]-1,2,3,4-tetrahydroquinoline
1-[3-(morpholine-4-sulfonyl)benzoyl]-1,2,3,4-tetrahydroquinoline
3-(morpholin-4-ylsulfonyl)phenyl 1,2,3,4-tetrahydroquinolyl ketone
3,4-dihydroquinolin-1(2H)-yl[3-(morpholin-4-ylsulfonyl)phenyl]methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1311/0059613 [DBID]
BAS 00822910 [DBID]
MLS000062630 [DBID]
SMR000071167 [DBID]
ZINC00837470 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 605.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 319.8±34.3 °C
Index of Refraction: 1.626
Molar Refractivity: 102.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 47.99
ACD/KOC (pH 5.5): 555.84
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 47.99
ACD/KOC (pH 7.4): 555.84
Polar Surface Area: 75 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 290.7±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-011  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  57.37
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.866 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.090E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -11.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4810
   Biowin2 (Non-Linear Model)     :   0.0666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2074  (months      )
   Biowin4 (Primary Survey Model) :   3.4173  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1811
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5944
 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):  2.84E-007 Pa (2.13E-009 mm Hg)
  Log Koa (Koawin est  ): 13.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.6 
       Octanol/air (Koa) model:  18.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       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 =  97.5983 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.315 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    :  1146
      Log Koc:  3.059 

 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 = 0.933 (BCF = 8.566)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.747E+010  hours   (1.145E+009 days)
    Half-Life from Model Lake : 2.997E+011  hours   (1.249E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.000182        2.63         1000       
   Water     20.7            1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 2.01e+003 hr

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