ChemSpider 2D Image | N-Cycloheptyl-2-ethoxy-5-methylbenzenesulfonamide | C16H25NO3S

N-Cycloheptyl-2-ethoxy-5-methylbenzenesulfonamide

  • Molecular FormulaC16H25NO3S
  • Average mass311.440 Da
  • Monoisotopic mass311.155518 Da
  • ChemSpider ID742910

More details:






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

Benzenesulfonamide, N-cycloheptyl-2-ethoxy-5-methyl- [ACD/Index Name]
N-Cycloheptyl-2-ethoxy-5-methylbenzenesulfonamide [ACD/IUPAC Name]
N-Cycloheptyl-2-éthoxy-5-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-Cycloheptyl-2-ethoxy-5-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
723745-81-1 [RN]
AC1LGQBW
AGN-PC-0JX00D
CHEMBL1391069
HMS2984F18
MCULE-9177727663
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/42911312 [DBID]
ZINC00384744 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 462.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 233.5±31.5 °C
Index of Refraction: 1.548
Molar Refractivity: 85.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 579.42
ACD/KOC (pH 5.5): 3306.39
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 579.40
ACD/KOC (pH 7.4): 3306.28
Polar Surface Area: 64 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 45.6±5.0 dyne/cm
Molar Volume: 268.4±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.93E-008  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  0.9873
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5924 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.291E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -5.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7859
   Biowin2 (Non-Linear Model)     :   0.8040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3780  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2276
   Biowin6 (MITI Non-Linear Model):   0.0609
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3782
 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):  0.000276 Pa (2.07E-006 mm Hg)
  Log Koa (Koawin est  ): 9.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.00163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.282 
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  0.115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.7193 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.690 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.374 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3884
      Log Koc:  3.589 

 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 = 2.931 (BCF = 854)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5328  hours   (222 days)
    Half-Life from Model Lake : 5.827E+004  hours   (2428 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.155           5.38         1000       
   Water     13.1            900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  16.2            8.1e+003     0          
     Persistence Time: 1.36e+003 hr




                    

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