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Search term: NLTZYYGJAAYHIK (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N-Cyclohexyl-4-ethoxy-2,5-dimethylbenzenesulfonamide | C16H25NO3S

N-Cyclohexyl-4-ethoxy-2,5-dimethylbenzenesulfonamide

  • Molecular FormulaC16H25NO3S
  • Average mass311.440 Da
  • Monoisotopic mass311.155518 Da
  • ChemSpider ID814171

More details:

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

Benzenesulfonamide, N-cyclohexyl-4-ethoxy-2,5-dimethyl- [ACD/Index Name]
N-Cyclohexyl-4-ethoxy-2,5-dimethylbenzenesulfonamide [ACD/IUPAC Name]
N-Cyclohexyl-4-éthoxy-2,5-diméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-Cyclohexyl-4-ethoxy-2,5-dimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
713506-75-3 [RN]
N-cyclohexyl-4-ethoxy-2,5-dimethyl-benzenesulfonamide
NLTZYYGJAAYHIK-UHFFFAOYSA-N

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

MLS000051345 [DBID]
SMR000079453 [DBID]
ZINC00528147 [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: 452.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 227.5±31.5 °C
Index of Refraction: 1.549
Molar Refractivity: 85.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1151.33
ACD/KOC (pH 5.5): 5405.13
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1151.32
ACD/KOC (pH 7.4): 5405.07
Polar Surface Area: 64 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 267.9±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.85E-008  (Modified Grain method)
    Subcooled liquid VP: 2.2E-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):  0.884
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2954 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.639E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -5.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8405
   Biowin2 (Non-Linear Model)     :   0.8796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3031  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3385  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2411
   Biowin6 (MITI Non-Linear Model):   0.0581
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5345
 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):  0.000293 Pa (2.2E-006 mm Hg)
  Log Koa (Koawin est  ): 9.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  0.0022 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.27 
       Mackay model           :  0.45 
       Octanol/air (Koa) model:  0.15 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.5193 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.312 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.36 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3482
      Log Koc:  3.542 

 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 = 2.975 (BCF = 943.5)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6419  hours   (267.5 days)
    Half-Life from Model Lake : 7.018E+004  hours   (2924 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.134           4.62         1000       
   Water     12.8            900          1000       
   Soil      69.3            1.8e+003     1000       
   Sediment  17.7            8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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