ChemSpider 2D Image | N-(2-Cyclohex-1-enyl-ethyl)-3-(morpholine-4-sulfonyl)-benzenesulfonamide | C18H26N2O5S2

N-(2-Cyclohex-1-enyl-ethyl)-3-(morpholine-4-sulfonyl)-benzenesulfonamide

  • Molecular FormulaC18H26N2O5S2
  • Average mass414.539 Da
  • Monoisotopic mass414.128326 Da
  • ChemSpider ID565720

More details:

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

Benzenesulfonamide, N-[2-(1-cyclohexen-1-yl)ethyl]-3-(4-morpholinylsulfonyl)- [ACD/Index Name]
N-(2-Cyclohex-1-enyl-ethyl)-3-(morpholine-4-sulfonyl)-benzenesulfonamide
N-[2-(1-Cyclohexen-1-yl)ethyl]-3-(4-morpholinylsulfonyl)benzenesulfonamide [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]-3-(4-morpholinylsulfonyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-3-(4-morpholinylsulfonyl)benzolsulfonamid [German] [ACD/IUPAC Name]
N-[2-(CYCLOHEX-1-EN-1-YL)ETHYL]-3-(MORPHOLINE-4-SULFONYL)BENZENE-1-SULFONAMIDE
N-[2-(CYCLOHEX-1-EN-1-YL)ETHYL]-3-(MORPHOLINE-4-SULFONYL)BENZENESULFONAMIDE

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

ASN 05946036 [DBID]
MLS000031455 [DBID]
SMR000005884 [DBID]
ZINC01362927 [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: 606.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 320.5±34.3 °C
Index of Refraction: 1.576
Molar Refractivity: 104.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 294.54
ACD/KOC (pH 5.5): 2037.13
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 294.49
ACD/KOC (pH 7.4): 2036.78
Polar Surface Area: 110 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 316.7±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-012  (Modified Grain method)
    Subcooled liquid VP: 9.22E-010 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):  0.1565
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.540E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -9.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2028
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2744  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2399  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2239
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7845
 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):  1.23E-007 Pa (9.22E-010 mm Hg)
  Log Koa (Koawin est  ): 13.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.4 
       Octanol/air (Koa) model:  3.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.7647 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.718 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.102E+004
      Log Koc:  4.042 

 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 = 2.140 (BCF = 138.2)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  7.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.494E+008  hours   (6.224E+006 days)
    Half-Life from Model Lake :  1.63E+009  hours   (6.79E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.0158          0.442        1000       
   Water     16.5            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  1.87            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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