ChemSpider 2D Image | N-[2-(1-Cyclohexen-1-yl)ethyl]-5-indanesulfonamide | C17H23NO2S

N-[2-(1-Cyclohexen-1-yl)ethyl]-5-indanesulfonamide

  • Molecular FormulaC17H23NO2S
  • Average mass305.435 Da
  • Monoisotopic mass305.144958 Da
  • ChemSpider ID6768145

More details:

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

1H-Indene-5-sulfonamide, N-[2-(1-cyclohexen-1-yl)ethyl]-2,3-dihydro- [ACD/Index Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-5-indanesulfonamide [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]-5-indanesulfonamide [French] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-5-indansulfonamid [German] [ACD/IUPAC Name]

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

ZINC07376300 [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: 462.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 233.4±31.5 °C
Index of Refraction: 1.575
Molar Refractivity: 85.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2115.53
ACD/KOC (pH 5.5): 8354.71
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2115.44
ACD/KOC (pH 7.4): 8354.34
Polar Surface Area: 55 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 259.4±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-008  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  0.5013
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.273E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -2.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6021
   Biowin2 (Non-Linear Model)     :   0.2094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5242  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0651
   Biowin6 (MITI Non-Linear Model):   0.0250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2461
 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):  0.000229 Pa (1.72E-006 mm Hg)
  Log Koa (Koawin est  ): 7.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0131 
       Octanol/air (Koa) model:  1.52E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.321 
       Mackay model           :  0.511 
       Octanol/air (Koa) model:  0.00121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 322.9814 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.844 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    51.203751 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     32.229 Min
   Fraction sorbed to airborne particulates (phi): 0.416 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.011E+004
      Log Koc:  4.779 

 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 = 3.229 (BCF = 1693)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.37  hours
    Half-Life from Model Lake :      390.6  hours   (16.27 days)

 Removal In Wastewater Treatment:
    Total removal:              80.77  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.70  percent
    Total to Air:                0.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0127          0.321        1000       
   Water     9.76            900          1000       
   Soil      62.5            1.8e+003     1000       
   Sediment  27.7            8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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