ChemSpider 2D Image | N-Cyclohexyl-N-methylbenzenesulfonamide | C13H19NO2S

N-Cyclohexyl-N-methylbenzenesulfonamide

  • Molecular FormulaC13H19NO2S
  • Average mass253.361 Da
  • Monoisotopic mass253.113647 Da
  • ChemSpider ID581999

More details:

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

Benzenesulfonamide, N-cyclohexyl-N-methyl- [ACD/Index Name]
N-Cyclohexyl-N-methylbenzenesulfonamide [ACD/IUPAC Name]
N-Cyclohexyl-N-methyl-benzenesulfonamide
N-Cyclohexyl-N-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-Cyclohexyl-N-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
92197-60-9 [RN]
AC1LDKVK
AC1Q3X7R
AGN-PC-0JUOHZ
CHEMBL1489789
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00623061 [DBID]
Maybridge3_002531 [DBID]
MLS000059147 [DBID]
SMR000069518 [DBID]
ZINC00029179 [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: 376.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.4±3.0 kJ/mol
    Flash Point: 181.2±23.2 °C
    Index of Refraction: 1.569
    Molar Refractivity: 69.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 194.42
    ACD/KOC (pH 5.5): 1513.16
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 194.42
    ACD/KOC (pH 7.4): 1513.16
    Polar Surface Area: 46 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 47.2±5.0 dyne/cm
    Molar Volume: 213.2±5.0 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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-006  (Modified Grain method)
    Subcooled liquid VP: 5.38E-005 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):  33.31
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.397 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.214E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -3.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7550
   Biowin2 (Non-Linear Model)     :   0.7703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6613  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1110
   Biowin6 (MITI Non-Linear Model):   0.0425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0631
 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):  0.00717 Pa (5.38E-005 mm Hg)
  Log Koa (Koawin est  ): 7.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000418 
       Octanol/air (Koa) model:  3.39E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0149 
       Mackay model           :  0.0324 
       Octanol/air (Koa) model:  0.000271 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0427 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0236 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1246
      Log Koc:  3.095 

 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 = 1.854 (BCF = 71.46)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      253.5  hours   (10.56 days)
    Half-Life from Model Lake :       2899  hours   (120.8 days)

 Removal In Wastewater Treatment:
    Total removal:               9.72  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.38  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.301           7.12         1000       
   Water     18.2            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.865           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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