ChemSpider 2D Image | N-(6-(2,4-Difluorophenoxy)-2,3-dihydro-1H-inden-5-yl)methanesulfonamide | C16H15F2NO3S

N-(6-(2,4-Difluorophenoxy)-2,3-dihydro-1H-inden-5-yl)methanesulfonamide

  • Molecular FormulaC16H15F2NO3S
  • Average mass339.357 Da
  • Monoisotopic mass339.074066 Da
  • ChemSpider ID117952

More details:

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

Methanesulfonamide, N-(6-(2,4-difluorophenoxy)-2,3-dihydro-1H-inden-5-yl)-
Methanesulfonamide, N-[6-(2,4-difluorophenoxy)-2,3-dihydro-1H-inden-5-yl]- [ACD/Index Name]
N-(6-(2,4-Difluorophenoxy)-2,3-dihydro-1H-inden-5-yl)methanesulfonamide
N-[6-(2,4-Difluorophenoxy)-2,3-dihydro-1H-inden-5-yl]methanesulfonamide [ACD/IUPAC Name]
N-[6-(2,4-Difluorophénoxy)-2,3-dihydro-1H-indén-5-yl]méthanesulfonamide [French] [ACD/IUPAC Name]
N-[6-(2,4-Difluorphenoxy)-2,3-dihydro-1H-inden-5-yl]methansulfonamid [German] [ACD/IUPAC Name]
6-Dfpims
81614-86-0 [RN]
N-(6-(2,4-difluorophenoxy)indan-5-yl)methanesulfonamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 396.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 193.4±30.7 °C
Index of Refraction: 1.609
Molar Refractivity: 82.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 713.46
ACD/KOC (pH 5.5): 3837.04
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 692.40
ACD/KOC (pH 7.4): 3723.75
Polar Surface Area: 64 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 238.0±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-008  (Modified Grain method)
    Subcooled liquid VP: 1.29E-006 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):  1.592
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.555E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -5.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7927
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4275  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3251  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1176
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0938
 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):  0.000172 Pa (1.29E-006 mm Hg)
  Log Koa (Koawin est  ): 10.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0174 
       Octanol/air (Koa) model:  0.00463 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.387 
       Mackay model           :  0.583 
       Octanol/air (Koa) model:  0.27 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.3367 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.421 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.485 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.133E+004
      Log Koc:  4.054 

 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 = 2.595 (BCF = 393.4)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.367E+004  hours   (1820 days)
    Half-Life from Model Lake : 4.765E+005  hours   (1.986E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.0191          2.84         1000       
   Water     5.37            4.32e+003    1000       
   Soil      89.9            8.64e+003    1000       
   Sediment  4.75            3.89e+004    0          
     Persistence Time: 5.42e+003 hr

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