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Search term: MF = 'C_{21}H_{19}NO_{2}S'
ChemSpider 2D Image | N-(2,3-Dimethylphenyl)-9H-fluorene-2-sulfonamide | C21H19NO2S

N-(2,3-Dimethylphenyl)-9H-fluorene-2-sulfonamide

  • Molecular FormulaC21H19NO2S
  • Average mass349.446 Da
  • Monoisotopic mass349.113647 Da
  • ChemSpider ID1244030

More details:

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

727675-32-3 [RN]
9H-Fluorene-2-sulfonamide, N-(2,3-dimethylphenyl)- [ACD/Index Name]
N-(2,3-Dimethylphenyl)-9H-fluoren-2-sulfonamid [German] [ACD/IUPAC Name]
N-(2,3-Dimethylphenyl)-9H-fluorene-2-sulfonamide [ACD/IUPAC Name]
N-(2,3-Diméthylphényl)-9H-fluorène-2-sulfonamide [French] [ACD/IUPAC Name]
(2,3-dimethylphenyl)(fluoren-2-ylsulfonyl)amine
MFCD05860815

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

A3768/0159844 [DBID]
ZINC01431601 [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: 544.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 283.2±32.9 °C
Index of Refraction: 1.667
Molar Refractivity: 100.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3674.25
ACD/KOC (pH 5.5): 12401.36
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3511.95
ACD/KOC (pH 7.4): 11853.56
Polar Surface Area: 55 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 270.0±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-010  (Modified Grain method)
    Subcooled liquid VP: 4.3E-008 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):  0.1014
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.078481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.17E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.177E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -5.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7452
   Biowin2 (Non-Linear Model)     :   0.4447
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2024  (months      )
   Biowin4 (Primary Survey Model) :   3.1380  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2242
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9178
 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):  5.73E-006 Pa (4.3E-008 mm Hg)
  Log Koa (Koawin est  ): 11.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.523 
       Octanol/air (Koa) model:  0.0299 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.705 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 358.6898 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.470 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.460000 E-17 cm3/molecule-sec
      Half-Life =     0.079 Days (at 7E11 mol/cm3)
      Half-Life =      1.902 Hrs
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.218E+005
      Log Koc:  5.086 

 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 = 3.618 (BCF = 4151)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  8.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.34E+004  hours   (558.3 days)
    Half-Life from Model Lake : 1.463E+005  hours   (6097 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       0.00779         0.52         1000       
   Water     4.75            1.44e+003    1000       
   Soil      45.3            2.88e+003    1000       
   Sediment  50              1.3e+004     0          
     Persistence Time: 3.12e+003 hr

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