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ChemSpider 2D Image | DAS869 | C23H26N2O5S

DAS869

  • Molecular FormulaC23H26N2O5S
  • Average mass442.528 Da
  • Monoisotopic mass442.156250 Da
  • ChemSpider ID13578325

More details:

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

(1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL)-(6-METHANESULFONYL-4'-METHOXY-2-METHYL-BIPHENYL-3-YL)-METHANONE
[5-Hydroxy-1-(2-methyl-2-propanyl)-1H-pyrazol-4-yl][4'-methoxy-2-methyl-6-(methylsulfonyl)-3-biphenylyl]methanon [German] [ACD/IUPAC Name]
[5-Hydroxy-1-(2-methyl-2-propanyl)-1H-pyrazol-4-yl][4'-methoxy-2-methyl-6-(methylsulfonyl)-3-biphenylyl]methanone [ACD/IUPAC Name]
[5-Hydroxy-1-(2-méthyl-2-propanyl)-1H-pyrazol-4-yl][4'-méthoxy-2-méthyl-6-(méthylsulfonyl)-3-biphénylyl]méthanone [French] [ACD/IUPAC Name]
DAS869
Methanone, [1-(1,1-dimethylethyl)-5-hydroxy-1H-pyrazol-4-yl][4'-methoxy-2-methyl-6-(methylsulfonyl)[1,1'-biphenyl]-3-yl]- [ACD/Index Name]
(1-tert-butyl-5-hydroxy-1H-pyrazol-4-yl)[4'-methoxy-2-methyl-6-(methanesulfonyl)biphenyl-3-yl]methanone
METHANONE,[1-(1,1-DIMETHYLETHYL)-5-HYDROXY-1H-PYRAZOL-4-YL][4'-METHOXY-2-METHYL-6-(METHYLSULFONYL)[1,1'-BIPHENYL]-3-YL]-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 619.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 328.2±31.5 °C
Index of Refraction: 1.594
Molar Refractivity: 120.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 935.31
ACD/KOC (pH 5.5): 4594.75
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 199.90
ACD/KOC (pH 7.4): 982.03
Polar Surface Area: 107 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 354.0±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-014  (Modified Grain method)
    Subcooled liquid VP: 6.6E-012 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):  0.3177
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  133.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.02E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.409E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -15.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6622
   Biowin2 (Non-Linear Model)     :   0.1522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9100  (months      )
   Biowin4 (Primary Survey Model) :   3.0819  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0585
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0689
 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):  8.8E-010 Pa (6.6E-012 mm Hg)
  Log Koa (Koawin est  ): 19.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41E+003 
       Octanol/air (Koa) model:  1.67E+007 
   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 =  29.1857 E-12 cm3/molecule-sec
      Half-Life =     0.366 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.398 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.553E+004
      Log Koc:  4.407 

 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 = 1.813 (BCF = 64.95)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  8.02E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.536E+014  hours   (6.399E+012 days)
    Half-Life from Model Lake : 1.675E+015  hours   (6.981E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       8.6e-006        8.8          1000       
   Water     7.97            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  5.54            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

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