ChemSpider 2D Image | N-(2-Methoxyphenyl)-N-(2-{2-[4-(2-methyl-2-propanyl)cyclohexylidene]hydrazino}-2-oxoethyl)methanesulfonamide | C20H31N3O4S

N-(2-Methoxyphenyl)-N-(2-{2-[4-(2-methyl-2-propanyl)cyclohexylidene]hydrazino}-2-oxoethyl)methanesulfonamide

  • Molecular FormulaC20H31N3O4S
  • Average mass409.543 Da
  • Monoisotopic mass409.203522 Da
  • ChemSpider ID2498694

  • Double-bond stereo - Double-bond stereo

More details:

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

N-(2-Methoxyphenyl)-N-(2-{2-[4-(2-methyl-2-propanyl)cyclohexyliden]hydrazino}-2-oxoethyl)methansulfonamid [German] [ACD/IUPAC Name]
N-(2-Methoxyphenyl)-N-(2-{2-[4-(2-methyl-2-propanyl)cyclohexylidene]hydrazino}-2-oxoethyl)methanesulfonamide [ACD/IUPAC Name]
N-(2-Méthoxyphényl)-N-(2-{2-[4-(2-méthyl-2-propanyl)cyclohexylidène]hydrazino}-2-oxoéthyl)méthanesulfonamide [French] [ACD/IUPAC Name]
N-{2-[2-(4-tert-Butylcyclohexylidene)hydrazino]-2-oxoethyl}-N-(2-methoxyphenyl)methanesulfonamide (non-preferred name)
592473-23-9 [RN]
N-(4-tert-Butyl-cyclohexylidene-hydrazinocarbonylmethyl)-N-(2-methoxy-phenyl)-methanesulfonamide
N-{2-[2-(4-tert-butylcyclohexylidene)hydrazinyl]-2-oxoethyl}-N-(2-methoxyphenyl)methanesulfonamide (non-preferred name)

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

ZINC04670603 [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: 1.563
Molar Refractivity: 111.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 71.97
ACD/KOC (pH 5.5): 742.85
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.00
ACD/KOC (pH 7.4): 743.17
Polar Surface Area: 96 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 42.3±7.0 dyne/cm
Molar Volume: 342.7±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-012  (Modified Grain method)
    Subcooled liquid VP: 8.51E-010 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):  0.1592
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.556 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.357E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -8.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5006
   Biowin2 (Non-Linear Model)     :   0.0926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0239  (months      )
   Biowin4 (Primary Survey Model) :   3.1805  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0677
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5143
 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):  1.13E-007 Pa (8.51E-010 mm Hg)
  Log Koa (Koawin est  ): 13.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.4 
       Octanol/air (Koa) model:  8.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9183 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.676 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    :  1.952E+004
      Log Koc:  4.290 

 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 = 3.109 (BCF = 1286)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  6.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.831E+007  hours   (7.63E+005 days)
    Half-Life from Model Lake : 1.998E+008  hours   (8.324E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.0827          7.35         1000       
   Water     7.99            1.44e+003    1000       
   Soil      70.1            2.88e+003    1000       
   Sediment  21.9            1.3e+004     0          
     Persistence Time: 2.57e+003 hr

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