ChemSpider 2D Image | N-Cycloheptyl-3-(3,4-dihydro-1(2H)-quinolinylcarbonyl)benzenesulfonamide | C23H28N2O3S

N-Cycloheptyl-3-(3,4-dihydro-1(2H)-quinolinylcarbonyl)benzenesulfonamide

  • Molecular FormulaC23H28N2O3S
  • Average mass412.545 Da
  • Monoisotopic mass412.182068 Da
  • ChemSpider ID1052238

More details:

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

Benzenesulfonamide, N-cycloheptyl-3-[(3,4-dihydro-1(2H)-quinolinyl)carbonyl]- [ACD/Index Name]
N-Cycloheptyl-3-(3,4-dihydro-1(2H)-chinolinylcarbonyl)benzolsulfonamid [German] [ACD/IUPAC Name]
N-Cycloheptyl-3-(3,4-dihydro-1(2H)-quinoléinylcarbonyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-Cycloheptyl-3-(3,4-dihydro-1(2H)-quinolinylcarbonyl)benzenesulfonamide [ACD/IUPAC Name]
N-cycloheptyl-3-[3,4-dihydro-2H-quinolin-1-yl(oxo)methyl]benzenesulfonamide
3-[(cycloheptylamino)sulfonyl]phenyl 1,2,3,4-tetrahydroquinolyl ketone
N-Cycloheptyl-3-(3,4-dihydro-2H-quinoline-1-carbonyl)-benzenesulfonamide
N-CYCLOHEPTYL-3-(3,4-DIHYDRO-2H-QUINOLINE-1-CARBONYL)BENZENESULFONAMIDE
N-cycloheptyl-3-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)benzenesulfonamide

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

A1999/0083990 [DBID]
ChemDiv3_001362 [DBID]
EU-0004932 [DBID]
ZINC01063165 [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: 610.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 322.8±34.3 °C
Index of Refraction: 1.632
Molar Refractivity: 114.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1505.48
ACD/KOC (pH 5.5): 6549.04
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1505.33
ACD/KOC (pH 7.4): 6548.41
Polar Surface Area: 75 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 59.3±5.0 dyne/cm
Molar Volume: 321.9±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-012  (Modified Grain method)
    Subcooled liquid VP: 4.58E-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):  0.1229
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.304E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -9.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8160
   Biowin2 (Non-Linear Model)     :   0.6032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1584  (months      )
   Biowin4 (Primary Survey Model) :   3.3894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2083
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5377
 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):  6.11E-008 Pa (4.58E-010 mm Hg)
  Log Koa (Koawin est  ): 14.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.1 
       Octanol/air (Koa) model:  103 
   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 =  58.5533 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.192 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.851E+004
      Log Koc:  4.267 

 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 = 3.194 (BCF = 1562)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.77E+008  hours   (7.373E+006 days)
    Half-Life from Model Lake : 1.931E+009  hours   (8.044E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.0374          4.38         1000       
   Water     7.03            1.44e+003    1000       
   Soil      68.5            2.88e+003    1000       
   Sediment  24.5            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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