ChemSpider 2D Image | 4-(3,4-Dihydro-1(2H)-quinolinylcarbonyl)-N,N-dipropylbenzenesulfonamide | C22H28N2O3S

4-(3,4-Dihydro-1(2H)-quinolinylcarbonyl)-N,N-dipropylbenzenesulfonamide

  • Molecular FormulaC22H28N2O3S
  • Average mass400.534 Da
  • Monoisotopic mass400.182068 Da
  • ChemSpider ID494774

More details:

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

4-(3,4-Dihydro-1(2H)-chinolinylcarbonyl)-N,N-dipropylbenzolsulfonamid [German] [ACD/IUPAC Name]
4-(3,4-Dihydro-1(2H)-quinoléinylcarbonyl)-N,N-dipropylbenzènesulfonamide [French] [ACD/IUPAC Name]
4-(3,4-Dihydro-1(2H)-quinolinylcarbonyl)-N,N-dipropylbenzenesulfonamide [ACD/IUPAC Name]
Benzenesulfonamide, 4-(1,2,3,4-tetrahydro-1-quinolinylcarbonyl)-N,N-dipropyl-
Benzenesulfonamide, 4-[(3,4-dihydro-1(2H)-quinolinyl)carbonyl]-N,N-dipropyl- [ACD/Index Name]
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-N,N-dipropyl-benzenesulfonamide
4-(3,4-DIHYDRO-2H-QUINOLINE-1-CARBONYL)-N,N-DIPROPYLBENZENESULFONAMIDE
4-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-N,N-dipropylbenzenesulfonamide
4-[(dipropylamino)sulfonyl]phenyl 1,2,3,4-tetrahydroquinolyl ketone

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

A2255/0095000 [DBID]
MLS000530984 [DBID]
SMR000135962 [DBID]
ZINC01095593 [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: 563.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.7±32.9 °C
Index of Refraction: 1.584
Molar Refractivity: 112.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1879.75
ACD/KOC (pH 5.5): 7677.12
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1879.75
ACD/KOC (pH 7.4): 7677.12
Polar Surface Area: 66 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 335.9±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-011  (Modified Grain method)
    Subcooled liquid VP: 2.45E-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):  0.4612
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14246 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.668E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -9.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8217
   Biowin2 (Non-Linear Model)     :   0.6432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1850  (months      )
   Biowin4 (Primary Survey Model) :   3.4068  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1048
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9122
 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):  3.27E-007 Pa (2.45E-009 mm Hg)
  Log Koa (Koawin est  ): 13.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18 
       Octanol/air (Koa) model:  9.33 
   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 =  46.7796 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.744 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    :  3.498E+004
      Log Koc:  4.544 

 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 = 2.743 (BCF = 553.6)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.167E+007  hours   (2.57E+006 days)
    Half-Life from Model Lake : 6.728E+008  hours   (2.803E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.0318          5.49         1000       
   Water     8.74            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  8.05            1.3e+004     0          
     Persistence Time: 2.64e+003 hr

Click to predict properties on the Chemicalize site


Advertisement