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Search term: SALADNAVKPPDAW (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N'-[(Z)-{(1S)-1-[(1S,2S)-2-Methoxycyclohexyl]-3,3-dimethylcyclopentyl}methylene]-4-methylbenzenesulfonohydrazide | C22H34N2O3S

N'-[(Z)-{(1S)-1-[(1S,2S)-2-Methoxycyclohexyl]-3,3-dimethylcyclopentyl}methylene]-4-methylbenzenesulfonohydrazide

  • Molecular FormulaC22H34N2O3S
  • Average mass406.582 Da
  • Monoisotopic mass406.229004 Da
  • ChemSpider ID9720733

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Benzenesulfonic acid, 4-methyl-, 2-[(1Z)-[(1S)-1-[(1S,2S)-2-methoxycyclohexyl]-3,3-dimethylcyclopentyl]methylene]hydrazide [ACD/Index Name]
N'-[(Z)-{(1S)-1-[(1S,2S)-2-Methoxycyclohexyl]-3,3-dimethylcyclopentyl}methylen]-4-methylbenzolsulfonohydrazid [German] [ACD/IUPAC Name]
N'-[(Z)-{(1S)-1-[(1S,2S)-2-Methoxycyclohexyl]-3,3-dimethylcyclopentyl}methylene]-4-methylbenzenesulfonohydrazide [ACD/IUPAC Name]
N'-[(Z)-{(1S)-1-[(1S,2S)-2-Méthoxycyclohexyl]-3,3-diméthylcyclopentyl}méthylène]-4-méthylbenzènesulfonohydrazide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 514.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 265.0±32.9 °C
Index of Refraction: 1.575
Molar Refractivity: 113.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 5.60
ACD/BCF (pH 5.5): 10614.82
ACD/KOC (pH 5.5): 26505.36
ACD/LogD (pH 7.4): 5.60
ACD/BCF (pH 7.4): 10592.48
ACD/KOC (pH 7.4): 26449.57
Polar Surface Area: 76 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 42.4±7.0 dyne/cm
Molar Volume: 344.5±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) =  6.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-010  (Modified Grain method)
    Subcooled liquid VP: 3.63E-008 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):  0.01214
       log Kow used: 6.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20127 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.723E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.28  (KowWin est)
  Log Kaw used:  -5.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1066
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7929  (months      )
   Biowin4 (Primary Survey Model) :   2.8760  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1729
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0089
 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):  4.84E-006 Pa (3.63E-008 mm Hg)
  Log Koa (Koawin est  ): 11.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.62 
       Octanol/air (Koa) model:  0.101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.89 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.6536 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.704 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.911E+005
      Log Koc:  5.464 

 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 = 4.134 (BCF = 1.361e+004)
       log Kow used: 6.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.045E+004  hours   (435.4 days)
    Half-Life from Model Lake : 1.142E+005  hours   (4757 days)

 Removal In Wastewater Treatment:
    Total removal:              93.04  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  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       0.0562          7.41         1000       
   Water     2.18            1.44e+003    1000       
   Soil      37.4            2.88e+003    1000       
   Sediment  60.4            1.3e+004     0          
     Persistence Time: 4.45e+003 hr

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