ChemSpider 2D Image | 4-(3-Heptadecyl-4,5-dihydro-5-oxo-1H-pyrazol-1-yl)-3-methylbenzenesulfonic acid | C27H44N2O4S

4-(3-Heptadecyl-4,5-dihydro-5-oxo-1H-pyrazol-1-yl)-3-methylbenzenesulfonic acid

  • Molecular FormulaC27H44N2O4S
  • Average mass492.714 Da
  • Monoisotopic mass492.302185 Da
  • ChemSpider ID101412

More details:

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

4-(3-Heptadecyl-4,5-dihydro-5-oxo-1H-pyrazol-1-yl)-3-methylbenzenesulfonic acid
4-(3-Heptadecyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-3-methylbenzenesulfonic acid [ACD/IUPAC Name]
4-(3-Heptadecyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-3-methylbenzolsulfonsäure [German] [ACD/IUPAC Name]
63217-34-5 [RN]
Acide 4-(3-heptadécyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-3-méthylbenzènesulfonique [French] [ACD/IUPAC Name]
Benzenesulfonic acid, 4-(3-heptadecyl-4,5-dihydro-5-oxo-1H-pyrazol-1-yl)-3-methyl- [ACD/Index Name]
4-(3-HEPTADECYL-5-OXO-4H-PYRAZOL-1-YL)-3-METHYLBENZENESULFONIC ACID
Benzenesulfonic acid, 3-methyl-4-(3-heptadecyl-4,5-dihydro-5-oxo-1H-pyrazol-1-yl)-

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.552
Molar Refractivity: 140.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 7.65
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 27.56
ACD/KOC (pH 5.5): 37.99
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 27.14
ACD/KOC (pH 7.4): 37.42
Polar Surface Area: 95 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 42.4±7.0 dyne/cm
Molar Volume: 438.4±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) =  7.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-018  (Modified Grain method)
    Subcooled liquid VP: 1.47E-015 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):  1.709e-006
       log Kow used: 7.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0037915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.601E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.81  (KowWin est)
  Log Kaw used:  -9.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4523
   Biowin2 (Non-Linear Model)     :   0.0694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4760  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3590  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1453
   Biowin6 (MITI Non-Linear Model):   0.0382
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3003
 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):  1.96E-013 Pa (1.47E-015 mm Hg)
  Log Koa (Koawin est  ): 17.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E+007 
       Octanol/air (Koa) model:  8.95E+004 
   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 =  26.5934 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.826 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    :  5.191E+005
      Log Koc:  5.715 

 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 = 1.850 (BCF = 70.79)
       log Kow used: 7.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.001E+008  hours   (1.251E+007 days)
    Half-Life from Model Lake : 3.274E+009  hours   (1.364E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.089           9.65         1000       
   Water     1.83            900          1000       
   Soil      32.1            1.8e+003     1000       
   Sediment  66              8.1e+003     0          
     Persistence Time: 3.35e+003 hr

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