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Search term: MF = 'C_{16}H_{22}N_{2}O_{3}S'

ChemSpider 2D Image | N-(4-{[2-(1-Cyclohexen-1-yl)ethyl]sulfamoyl}phenyl)acetamide | C16H22N2O3S

N-(4-{[2-(1-Cyclohexen-1-yl)ethyl]sulfamoyl}phenyl)acetamide

  • Molecular FormulaC16H22N2O3S
  • Average mass322.422 Da
  • Monoisotopic mass322.135101 Da
  • ChemSpider ID704937

More details:






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

Acetamide, N-[4-[[[2-(1-cyclohexen-1-yl)ethyl]amino]sulfonyl]phenyl]- [ACD/Index Name]
N-(4-{[2-(1-Cyclohexen-1-yl)ethyl]sulfamoyl}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{[2-(1-Cyclohexen-1-yl)ethyl]sulfamoyl}phenyl)acetamide [ACD/IUPAC Name]
N-(4-{[2-(1-Cyclohexén-1-yl)éthyl]sulfamoyl}phényl)acétamide [French] [ACD/IUPAC Name]
431894-62-1 [RN]
N-(4-(N-(2-(cyclohex-1-en-1-yl)ethyl)sulfamoyl)phenyl)acetamide
N-(4-{[(2-cyclohex-1-enylethyl)amino]sulfonyl}phenyl)acetamide
N-(4-{[2-(cyclohex-1-en-1-yl)ethyl]sulfamoyl}phenyl)acetamide
N-[4-({[2-(1-cyclohexen-1-yl)ethyl]amino}sulfonyl)phenyl]acetamide
N-[4-(2-Cyclohex-1-enyl-ethylsulfamoyl)-phenyl]-acetamide
More...

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

Cerep_004779 [DBID]
ZINC00315127 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.574
Molar Refractivity: 86.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 275.68
ACD/KOC (pH 5.5): 1942.91
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 275.68
ACD/KOC (pH 7.4): 1942.86
Polar Surface Area: 84 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 263.4±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-010  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  5.058
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.015E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -9.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8042
   Biowin2 (Non-Linear Model)     :   0.7543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4324  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5880  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0968
   Biowin6 (MITI Non-Linear Model):   0.0276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6947
 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):  1.85E-006 Pa (1.39E-008 mm Hg)
  Log Koa (Koawin est  ): 13.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62 
       Octanol/air (Koa) model:  11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.6132 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.204 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): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3791
      Log Koc:  3.579 

 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 = 2.233 (BCF = 171.1)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.978E+008  hours   (1.241E+007 days)
    Half-Life from Model Lake : 3.249E+009  hours   (1.354E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.00215         0.505        1000       
   Water     11.8            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  1.78            8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

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