Found 17 results

Search term: MF = 'C_{27}H_{33}N_{3}OS_{2}'
ChemSpider 2D Image | 4-[(1,3-Benzothiazol-2-ylsulfanyl)methyl]-N'-cyclododecylidenebenzohydrazide | C27H33N3OS2

4-[(1,3-Benzothiazol-2-ylsulfanyl)methyl]-N'-cyclododecylidenebenzohydrazide

  • Molecular FormulaC27H33N3OS2
  • Average mass479.700 Da
  • Monoisotopic mass479.206512 Da
  • ChemSpider ID3202470

More details:

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

4-[(1,3-Benzothiazol-2-ylsulfanyl)methyl]-N'-cyclododecylidenbenzohydrazid [German] [ACD/IUPAC Name]
4-[(1,3-Benzothiazol-2-ylsulfanyl)methyl]-N'-cyclododecylidenebenzohydrazide [ACD/IUPAC Name]
4-[(1,3-Benzothiazol-2-ylsulfanyl)méthyl]-N'-cyclododécylidènebenzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2-benzothiazolylthio)methyl]-, 2-cyclododecylidenehydrazide [ACD/Index 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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.644
Molar Refractivity: 142.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.14
ACD/LogD (pH 5.5): 7.10
ACD/BCF (pH 5.5): 141673.63
ACD/KOC (pH 5.5): 161723.86
ACD/LogD (pH 7.4): 7.17
ACD/BCF (pH 7.4): 166352.11
ACD/KOC (pH 7.4): 189894.95
Polar Surface Area: 108 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 393.2±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) =  9.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.2E-016  (Modified Grain method)
    Subcooled liquid VP: 8.09E-013 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):  2.955e-006
       log Kow used: 9.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0003055 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.63E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.752E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.97  (KowWin est)
  Log Kaw used:  -12.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5192
   Biowin2 (Non-Linear Model)     :   0.0218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1391  (months      )
   Biowin4 (Primary Survey Model) :   3.1556  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4879
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2548
 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):  1.08E-010 Pa (8.09E-013 mm Hg)
  Log Koa (Koawin est  ): 22.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E+004 
       Octanol/air (Koa) model:  5.82E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.8747 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.648 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.195E+008
      Log Koc:  8.078 

 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 = 0.742 (BCF = 5.515)
       log Kow used: 9.97 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.332E+011  hours   (5.548E+009 days)
    Half-Life from Model Lake : 1.453E+012  hours   (6.053E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0177          3.3          1000       
   Water     1.28            1.44e+003    1000       
   Soil      35.3            2.88e+003    1000       
   Sediment  63.4            1.3e+004     0          
     Persistence Time: 5.28e+003 hr

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