ChemSpider 2D Image | N-[3-(9H-Carbazol-9-yl)-2-hydroxypropyl]-N-(2,6-dimethylphenyl)-4-methylbenzenesulfonamide | C30H30N2O3S

N-[3-(9H-Carbazol-9-yl)-2-hydroxypropyl]-N-(2,6-dimethylphenyl)-4-methylbenzenesulfonamide

  • Molecular FormulaC30H30N2O3S
  • Average mass498.636 Da
  • Monoisotopic mass498.197723 Da
  • ChemSpider ID2536515

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

Benzenesulfonamide, N-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(2,6-dimethylphenyl)-4-methyl- [ACD/Index Name]
N-[3-(9H-Carbazol-9-yl)-2-hydroxypropyl]-N-(2,6-dimethylphenyl)-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-[3-(9H-Carbazol-9-yl)-2-hydroxypropyl]-N-(2,6-diméthylphényl)-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-[3-(9H-Carbazol-9-yl)-2-hydroxypropyl]-N-(2,6-dimethylphenyl)-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
325993-27-9 [RN]
AC1MML30
AGN-PC-0K6KCT
HMS652E11
MolPort-000-687-459
N-(3-carbazol-9-yl-2-hydroxypropyl)-N-(2,6-dimethylphenyl)-4-methylbenzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv1_022979 [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: 658.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.8±3.0 kJ/mol
    Flash Point: 352.0±34.3 °C
    Index of Refraction: 1.633
    Molar Refractivity: 146.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.13
    ACD/LogD (pH 5.5): 6.45
    ACD/BCF (pH 5.5): 47127.15
    ACD/KOC (pH 5.5): 77038.84
    ACD/LogD (pH 7.4): 6.45
    ACD/BCF (pH 7.4): 47127.00
    ACD/KOC (pH 7.4): 77038.58
    Polar Surface Area: 71 Å2
    Polarizability: 57.9±0.5 10-24cm3
    Surface Tension: 47.1±7.0 dyne/cm
    Molar Volume: 408.9±7.0 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) =  7.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-018  (Modified Grain method)
    Subcooled liquid VP: 1.2E-015 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):  3.499e-005
       log Kow used: 7.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0001734 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.569E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.27  (KowWin est)
  Log Kaw used:  -11.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6276
   Biowin2 (Non-Linear Model)     :   0.0309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7779  (months      )
   Biowin4 (Primary Survey Model) :   2.7642  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3992
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7666
 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):  1.6E-013 Pa (1.2E-015 mm Hg)
  Log Koa (Koawin est  ): 19.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E+007 
       Octanol/air (Koa) model:  2.65E+006 
   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 = 232.1886 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 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    :  2.295E+006
      Log Koc:  6.361 

 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 = 3.788 (BCF = 6142)
       log Kow used: 7.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.105E+010  hours   (1.294E+009 days)
    Half-Life from Model Lake : 3.388E+011  hours   (1.412E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.0107          1.11         1000       
   Water     1.48            1.44e+003    1000       
   Soil      30.8            2.88e+003    1000       
   Sediment  67.7            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

    Click to predict properties on the Chemicalize site


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