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Search term: MF = 'C_{19}H_{16}N_{2}O_{3}S'
ChemSpider 2D Image | N-(6-Methoxy-3-pyridinyl)-9H-fluorene-2-sulfonamide | C19H16N2O3S

N-(6-Methoxy-3-pyridinyl)-9H-fluorene-2-sulfonamide

  • Molecular FormulaC19H16N2O3S
  • Average mass352.407 Da
  • Monoisotopic mass352.088165 Da
  • ChemSpider ID1666164

More details:

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

9H-Fluorene-2-sulfonamide, N-(6-methoxy-3-pyridinyl)- [ACD/Index Name]
9H-Fluorene-2-sulfonic acid, (6-methoxypyridin-3-yl)amide
N-(6-Methoxy-3-pyridinyl)-9H-fluoren-2-sulfonamid [German] [ACD/IUPAC Name]
N-(6-Methoxy-3-pyridinyl)-9H-fluorene-2-sulfonamide [ACD/IUPAC Name]
N-(6-Méthoxy-3-pyridinyl)-9H-fluorène-2-sulfonamide [French] [ACD/IUPAC Name]
(fluoren-2-ylsulfonyl)(6-methoxy(3-pyridyl))amine
MFCD03855243
N-(6-methoxy-3-pyridyl)-9H-fluorene-2-sulfonamide
N-(6-methoxypyridin-3-yl)-9H-fluorene-2-sulfonamide

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

A3311/0140726 [DBID]
MLS000051951 [DBID]
SMR000081143 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 564.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 294.9±32.9 °C
Index of Refraction: 1.672
Molar Refractivity: 95.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 420.07
ACD/KOC (pH 5.5): 2625.30
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 385.57
ACD/KOC (pH 7.4): 2409.71
Polar Surface Area: 77 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 63.4±3.0 dyne/cm
Molar Volume: 254.7±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-010  (Modified Grain method)
    Subcooled liquid VP: 3.05E-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):  3.023
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.412 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.847E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -8.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6118
   Biowin2 (Non-Linear Model)     :   0.3083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0732  (months      )
   Biowin4 (Primary Survey Model) :   3.3291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1537
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5652
 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):  4.07E-006 Pa (3.05E-008 mm Hg)
  Log Koa (Koawin est  ): 12.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.738 
       Octanol/air (Koa) model:  0.918 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.7345 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 Hrs
   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): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.172E+004
      Log Koc:  4.501 

 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 = 2.273 (BCF = 187.4)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.319E+007  hours   (9.662E+005 days)
    Half-Life from Model Lake :  2.53E+008  hours   (1.054E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.00627         0.704        1000       
   Water     10.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  2.17            1.3e+004     0          
     Persistence Time: 2.35e+003 hr

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