ChemSpider 2D Image | N-[2-(1-Cyclohexen-1-yl)ethyl]-4-{methyl[(4-methylphenyl)sulfonyl]amino}benzamide | C23H28N2O3S

N-[2-(1-Cyclohexen-1-yl)ethyl]-4-{methyl[(4-methylphenyl)sulfonyl]amino}benzamide

  • Molecular FormulaC23H28N2O3S
  • Average mass412.545 Da
  • Monoisotopic mass412.182068 Da
  • ChemSpider ID1093831

More details:

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

Benzamide, N-[2-(1-cyclohexen-1-yl)ethyl]-4-[methyl[(4-methylphenyl)sulfonyl]amino]- [ACD/Index Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-4-{methyl[(4-methylphenyl)sulfonyl]amino}benzamid [German] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-4-{methyl[(4-methylphenyl)sulfonyl]amino}benzamide [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]-4-{méthyl[(4-méthylphényl)sulfonyl]amino}benzamide [French] [ACD/IUPAC Name]
N-(2-Cyclohex-1-enyl-ethyl)-4-[methyl-(toluene-4-sulfonyl)-amino]-benzamide
N-[2-(CYCLOHEX-1-EN-1-YL)ETHYL]-4-(N-METHYL4-METHYLBENZENESULFONAMIDO)BENZAMIDE
N-[2-(cyclohex-1-en-1-yl)ethyl]-4-{methyl[(4-methylphenyl)sulfonyl]amino}benzamide

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

ZINC01129329 [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: 1.593
Molar Refractivity: 116.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 831.18
ACD/KOC (pH 5.5): 4280.75
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 831.18
ACD/KOC (pH 7.4): 4280.75
Polar Surface Area: 75 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 344.0±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) =  6.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-013  (Modified Grain method)
    Subcooled liquid VP: 8.8E-011 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):  0.01567
       log Kow used: 6.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.046181 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.730E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (KowWin est)
  Log Kaw used:  -9.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8160
   Biowin2 (Non-Linear Model)     :   0.6032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1584  (months      )
   Biowin4 (Primary Survey Model) :   3.3894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0970
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4482
 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):  1.17E-008 Pa (8.8E-011 mm Hg)
  Log Koa (Koawin est  ): 15.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  256 
       Octanol/air (Koa) model:  479 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.1906 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.095 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.509E+004
      Log Koc:  4.876 

 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 = 4.000 (BCF = 1.001e+004)
       log Kow used: 6.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.527E+007  hours   (3.136E+006 days)
    Half-Life from Model Lake : 8.211E+008  hours   (3.421E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.54  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.77  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       0.00586         0.495        1000       
   Water     2.72            1.44e+003    1000       
   Soil      36.1            2.88e+003    1000       
   Sediment  61.2            1.3e+004     0          
     Persistence Time: 3.93e+003 hr

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