ChemSpider 2D Image | N-[2-(2-Cyclohexylidenehydrazino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)methanesulfonamide | C17H25N3O5S

N-[2-(2-Cyclohexylidenehydrazino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)methanesulfonamide

  • Molecular FormulaC17H25N3O5S
  • Average mass383.462 Da
  • Monoisotopic mass383.151489 Da
  • ChemSpider ID934111

More details:






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

N-[2-(2-Cyclohexylidenehydrazino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)methanesulfonamide [ACD/IUPAC Name]
N-[2-(2-Cyclohexylidènehydrazino)-2-oxoéthyl]-N-(2,5-diméthoxyphényl)méthanesulfonamide [French] [ACD/IUPAC Name]
N-[2-(2-Cyclohexylidenhydrazino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)methansulfonamid [German] [ACD/IUPAC Name]
503838-35-5 [RN]
N-(cyclohexylideneamino)-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide
N-[2-(2-cyclohexylidenehydrazinyl)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)methanesulfonamide (non-preferred name)
N-Cyclohexylidenehydrazinocarbonylmethyl-N-(2,5-dimethoxy-phenyl)-methanesulfonamide

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

BAS 02183605 [DBID]
ZINC00817232 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.578
Molar Refractivity: 98.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.20
ACD/KOC (pH 5.5): 97.19
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.20
ACD/KOC (pH 7.4): 97.23
Polar Surface Area: 106 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 46.7±7.0 dyne/cm
Molar Volume: 297.4±7.0 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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-012  (Modified Grain method)
    Subcooled liquid VP: 1.35E-009 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):  6.518
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  399.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.465E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -10.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8288
   Biowin2 (Non-Linear Model)     :   0.8870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2355  (months      )
   Biowin4 (Primary Survey Model) :   3.4487  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1357
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0930
 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):  1.8E-007 Pa (1.35E-009 mm Hg)
  Log Koa (Koawin est  ): 13.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.7 
       Octanol/air (Koa) model:  8.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.2513 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.915 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1947
      Log Koc:  3.289 

 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 = 1.801 (BCF = 63.26)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.321E+008  hours   (3.884E+007 days)
    Half-Life from Model Lake : 1.017E+010  hours   (4.237E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.00554         1.83         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.474           1.3e+004     0          
     Persistence Time: 2.57e+003 hr




                    

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