ChemSpider 2D Image | N'-[(1E)-1-(Adamantan-1-yl)propylidene]-4-methylbenzenesulfonohydrazide | C20H28N2O2S

N'-[(1E)-1-(Adamantan-1-yl)propylidene]-4-methylbenzenesulfonohydrazide

  • Molecular FormulaC20H28N2O2S
  • Average mass360.513 Da
  • Monoisotopic mass360.187134 Da
  • ChemSpider ID4757829

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzenesulfonic acid, 4-methyl-, 2-[(1E)-1-tricyclo[3.3.1.13,7]dec-1-ylpropylidene]hydrazide [ACD/Index Name]
N'-[(1E)-1-(Adamantan-1-yl)propyliden]-4-methylbenzolsulfonohydrazid [German] [ACD/IUPAC Name]
N'-[(1E)-1-(Adamantan-1-yl)propylidene]-4-methylbenzenesulfonohydrazide [ACD/IUPAC Name]
N'-[(1E)-1-(Adamantan-1-yl)propylidène]-4-méthylbenzènesulfonohydrazide [French] [ACD/IUPAC Name]
((1E)-2-adamantanyl-1-azabut-1-enyl)[(4-methylphenyl)sulfonyl]amine
4-methyl-N'-[(1E)-1-(tricyclo[3.3.1.13,7]dec-1-yl)propylidene]benzenesulfonohydrazide
N'-[(1E)-1-(1-adamantyl)propylidene]-4-methylbenzenesulfonohydrazide
N'-[1-(1-adamantyl)propylidene]-4-methylbenzenesulfonohydrazide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 494.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 252.9±26.8 °C
Index of Refraction: 1.656
Molar Refractivity: 100.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4093.56
ACD/KOC (pH 5.5): 13400.66
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4087.55
ACD/KOC (pH 7.4): 13380.99
Polar Surface Area: 67 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 273.8±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) =  6.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-009  (Modified Grain method)
    Subcooled liquid VP: 2.21E-007 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):  0.01627
       log Kow used: 6.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.102E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.46  (KowWin est)
  Log Kaw used:  -3.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4467
   Biowin2 (Non-Linear Model)     :   0.0371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1155  (months      )
   Biowin4 (Primary Survey Model) :   3.1056  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0129
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9070
 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):  2.95E-005 Pa (2.21E-007 mm Hg)
  Log Koa (Koawin est  ): 10.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  0.00541 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.786 
       Mackay model           :  0.891 
       Octanol/air (Koa) model:  0.302 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8489 E-12 cm3/molecule-sec
      Half-Life =     0.490 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.875 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.838 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.124E+006
      Log Koc:  6.051 

 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 = 4.274 (BCF = 1.881e+004)
       log Kow used: 6.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      349.3  hours   (14.56 days)
    Half-Life from Model Lake :       3970  hours   (165.4 days)

 Removal In Wastewater Treatment:
    Total removal:              93.38  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.60  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       0.0757          11.7         1000       
   Water     1.89            1.44e+003    1000       
   Soil      36.7            2.88e+003    1000       
   Sediment  61.3            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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