ChemSpider 2D Image | 5-Isopropyl-4,4-dimethyl-1-(phenylsulfonyl)-4,5-dihydro-1H-pyrazole | C14H20N2O2S

5-Isopropyl-4,4-dimethyl-1-(phenylsulfonyl)-4,5-dihydro-1H-pyrazole

  • Molecular FormulaC14H20N2O2S
  • Average mass280.386 Da
  • Monoisotopic mass280.124542 Da
  • ChemSpider ID2844511

More details:

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

1H-Pyrazole, 4,5-dihydro-4,4-dimethyl-5-(1-methylethyl)-1-(phenylsulfonyl)- [ACD/Index Name]
5-Isopropyl-4,4-dimethyl-1-(phenylsulfonyl)-4,5-dihydro-1H-pyrazol [German] [ACD/IUPAC Name]
5-Isopropyl-4,4-dimethyl-1-(phenylsulfonyl)-4,5-dihydro-1H-pyrazole [ACD/IUPAC Name]
5-Isopropyl-4,4-diméthyl-1-(phénylsulfonyl)-4,5-dihydro-1H-pyrazole [French] [ACD/IUPAC Name]

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

CBDivE_000933 [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: 384.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 186.5±23.2 °C
Index of Refraction: 1.572
Molar Refractivity: 78.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.39
ACD/KOC (pH 5.5): 825.56
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.39
ACD/KOC (pH 7.4): 825.56
Polar Surface Area: 58 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 41.3±7.0 dyne/cm
Molar Volume: 238.7±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-006  (Modified Grain method)
    Subcooled liquid VP: 2.11E-005 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):  16.58
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2185 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.492E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -3.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5582
   Biowin2 (Non-Linear Model)     :   0.2897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3894  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2947  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0374
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1624
 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):  0.00281 Pa (2.11E-005 mm Hg)
  Log Koa (Koawin est  ): 7.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00107 
       Octanol/air (Koa) model:  3.1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0371 
       Mackay model           :  0.0786 
       Octanol/air (Koa) model:  0.000248 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4686 E-12 cm3/molecule-sec
      Half-Life =     0.476 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0578 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.82E+004
      Log Koc:  4.260 

 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 = 1.989 (BCF = 97.6)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      165.7  hours   (6.902 days)
    Half-Life from Model Lake :       1948  hours   (81.15 days)

 Removal In Wastewater Treatment:
    Total removal:              13.08  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.60  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.446           11.4         1000       
   Water     17.5            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  1.24            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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