ChemSpider 2D Image | N-(6-Phenoxy-2,3-dihydro-1H-inden-5-yl)methanesulfonamide | C16H17NO3S

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

  • Molecular FormulaC16H17NO3S
  • Average mass303.376 Da
  • Monoisotopic mass303.092926 Da
  • ChemSpider ID2286084

More details:






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

Methanesulfonamide, N-(2,3-dihydro-6-phenoxy-1H-inden-5-yl)- [ACD/Index Name]
N-(6-Phenoxy-2,3-dihydro-1H-inden-5-yl)methanesulfonamide [ACD/IUPAC Name]
N-(6-Phénoxy-2,3-dihydro-1H-indén-5-yl)méthanesulfonamide [French] [ACD/IUPAC Name]
N-(6-Phenoxy-2,3-dihydro-1H-inden-5-yl)methansulfonamid [German] [ACD/IUPAC Name]
6-Pims
75370-30-8 [RN]
N-(6-phenoxyindan-5-yl)methanesulfonamide
N-[6-(phenoxy)-2,3-dihydro-1H-inden-5-yl]methanesulfonamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 418.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 206.8±31.5 °C
Index of Refraction: 1.634
Molar Refractivity: 82.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 443.01
ACD/KOC (pH 5.5): 2728.16
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 433.43
ACD/KOC (pH 7.4): 2669.16
Polar Surface Area: 64 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 229.6±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-008  (Modified Grain method)
    Subcooled liquid VP: 9.56E-007 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):  5.72
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9687 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.598E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -6.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9725
   Biowin2 (Non-Linear Model)     :   0.9802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3429  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3550  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0289
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1211
 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):  0.000127 Pa (9.56E-007 mm Hg)
  Log Koa (Koawin est  ): 10.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0235 
       Octanol/air (Koa) model:  0.0025 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.459 
       Mackay model           :  0.653 
       Octanol/air (Koa) model:  0.167 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.4958 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.933 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.556 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4230
      Log Koc:  3.626 

 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 = 2.286 (BCF = 193.3)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.603E+004  hours   (2335 days)
    Half-Life from Model Lake : 6.114E+005  hours   (2.548E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.0593          1.87         1000       
   Water     15.7            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  2.8             8.1e+003     0          
     Persistence Time: 1.22e+003 hr




                    

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