ChemSpider 2D Image | N-[2-(2-Cyclooctylidenehydrazino)-2-oxoethyl]-N-(2,6-dimethylphenyl)methanesulfonamide | C19H29N3O3S

N-[2-(2-Cyclooctylidenehydrazino)-2-oxoethyl]-N-(2,6-dimethylphenyl)methanesulfonamide

  • Molecular FormulaC19H29N3O3S
  • Average mass379.517 Da
  • Monoisotopic mass379.192963 Da
  • ChemSpider ID894793

More details:

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

N-[2-(2-Cyclooctylidenehydrazino)-2-oxoethyl]-N-(2,6-dimethylphenyl)methanesulfonamide [ACD/IUPAC Name]
N-[2-(2-Cyclooctylidènehydrazino)-2-oxoéthyl]-N-(2,6-diméthylphényl)méthanesulfonamide [French] [ACD/IUPAC Name]
N-[2-(2-Cyclooctylidenehydrazino)-2-oxoethyl]-N-(2,6-dimethylphenyl)methanesulfonamide (non-preferred name)
N-[2-(2-Cyclooctylidenhydrazino)-2-oxoethyl]-N-(2,6-dimethylphenyl)methansulfonamid [German] [ACD/IUPAC Name]
2-[(2,6-dimethylphenyl)(methylsulfonyl)amino]-N-(cyclooctylideneazamethyl)acetamide
309939-48-8 [RN]
AC1LKEE0
AGN-PC-0JZQKF
AKOS001624689
CCG-12666
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1709/0072822 [DBID]
AG-205/37007452 [DBID]
BIM-0025517.P001 [DBID]
CBMicro_025597 [DBID]
ZINC00714522 [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: 1.579
    Molar Refractivity: 105.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 288.49
    ACD/KOC (pH 5.5): 2006.31
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 288.89
    ACD/KOC (pH 7.4): 2009.09
    Polar Surface Area: 87 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 44.2±7.0 dyne/cm
    Molar Volume: 316.5±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.46E-012  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  0.1596
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.653 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.021E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -7.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6762
   Biowin2 (Non-Linear Model)     :   0.2268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2108  (months      )
   Biowin4 (Primary Survey Model) :   3.1631  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1214
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0874
 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):  1.68E-007 Pa (1.26E-009 mm Hg)
  Log Koa (Koawin est  ): 12.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.9 
       Octanol/air (Koa) model:  1.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8974 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.063 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    :  3.5E+004
      Log Koc:  4.544 

 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 = 3.276 (BCF = 1887)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.511E+006  hours   (6.295E+004 days)
    Half-Life from Model Lake : 1.648E+007  hours   (6.867E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.0805          6.13         1000       
   Water     7.14            1.44e+003    1000       
   Soil      62              2.88e+003    1000       
   Sediment  30.8            1.3e+004     0          
     Persistence Time: 2.65e+003 hr

    Click to predict properties on the Chemicalize site


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