ChemSpider 2D Image | MFCD01113644 | C26H28N4O4S

MFCD01113644

  • Molecular FormulaC26H28N4O4S
  • Average mass492.590 Da
  • Monoisotopic mass492.183136 Da
  • ChemSpider ID3171177

More details:

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

339339-33-2 [RN]
4-(2-AMINO-3-CYANO-4-(4-ETHOXYPHENYL)-7,7-DIMETHYL-5-OXO-5,6,7,8-TETRAHYDRO-1(4H)-QUINOLINYL)BENZENESULFONAMIDE
4-[2-Amino-3-cyan-4-(4-ethoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-1(4H)-chinolinyl]benzolsulfonamid [German] [ACD/IUPAC Name]
4-[2-Amino-3-cyano-4-(4-éthoxyphényl)-7,7-diméthyl-5-oxo-5,6,7,8-tétrahydro-1(4H)-quinoléinyl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-[2-Amino-3-cyano-4-(4-ethoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-1(4H)-quinolinyl]benzenesulfonamide [ACD/IUPAC Name]
Benzenesulfonamide, 4-[2-amino-3-cyano-4-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo-1(4H)-quinolinyl]- [ACD/Index Name]
MFCD01113644
4-(2-Amino-3-cyano-4-(4-ethoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinolin-1(4H)-yl)benzenesulfonamide
SALOR-INT L222135-1EA

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

Density: 1.4±0.1 g/cm3
Boiling Point: 748.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.1±3.0 kJ/mol
Flash Point: 406.4±35.7 °C
Index of Refraction: 1.670
Molar Refractivity: 132.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 132.10
ACD/KOC (pH 5.5): 1143.85
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 133.40
ACD/KOC (pH 7.4): 1155.12
Polar Surface Area: 148 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 70.5±5.0 dyne/cm
Molar Volume: 355.7±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-016  (Modified Grain method)
    Subcooled liquid VP: 2.22E-013 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):  0.05708
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.67E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.919E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -21.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5958
   Biowin2 (Non-Linear Model)     :   0.3543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5257  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7964  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3784
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2078
 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):  2.96E-011 Pa (2.22E-013 mm Hg)
  Log Koa (Koawin est  ): 24.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+005 
       Octanol/air (Koa) model:  1.36E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6050 E-12 cm3/molecule-sec
      Half-Life =     0.435 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.216 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    :  1.038E+005
      Log Koc:  5.016 

 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 = 1.798 (BCF = 62.86)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.694E+020  hours   (7.059E+018 days)
    Half-Life from Model Lake : 1.848E+021  hours   (7.701E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       1.37e-010       10.4         1000       
   Water     5.61            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.297           3.89e+004    0          
     Persistence Time: 7.11e+003 hr

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