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Search term: MF = 'C_{20}H_{27}NO_{3}S'
ChemSpider 2D Image | 2-Isobutoxy-3-[(2-isopropylphenyl)sulfonyl]-4,6-dimethylpyridine | C20H27NO3S

2-Isobutoxy-3-[(2-isopropylphenyl)sulfonyl]-4,6-dimethylpyridine

  • Molecular FormulaC20H27NO3S
  • Average mass361.498 Da
  • Monoisotopic mass361.171173 Da
  • ChemSpider ID3516578

More details:

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

2-Isobutoxy-3-[(2-isopropylphenyl)sulfonyl]-4,6-dimethylpyridin [German] [ACD/IUPAC Name]
2-Isobutoxy-3-[(2-isopropylphenyl)sulfonyl]-4,6-dimethylpyridine [ACD/IUPAC Name]
2-Isobutoxy-3-[(2-isopropylphényl)sulfonyl]-4,6-diméthylpyridine [French] [ACD/IUPAC Name]
Pyridine, 4,6-dimethyl-3-[[2-(1-methylethyl)phenyl]sulfonyl]-2-(2-methylpropoxy)- [ACD/Index Name]
2-isobutoxy-4,6-dimethyl-3-pyridinyl 2-isopropylphenyl sulfone
338965-65-4 [RN]
4,6-dimethyl-2-(2-methylpropoxy)-3-[2-(propan-2-yl)benzenesulfonyl]pyridine
MFCD00974115 [MDL number]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 501.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±3.0 kJ/mol
    Flash Point: 257.3±30.1 °C
    Index of Refraction: 1.532
    Molar Refractivity: 101.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.47
    ACD/LogD (pH 5.5): 4.81
    ACD/BCF (pH 5.5): 2659.08
    ACD/KOC (pH 5.5): 9840.35
    ACD/LogD (pH 7.4): 4.81
    ACD/BCF (pH 7.4): 2659.24
    ACD/KOC (pH 7.4): 9840.95
    Polar Surface Area: 65 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 327.5±3.0 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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-009  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  0.04784
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20627 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.76E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.385E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -7.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7168
   Biowin2 (Non-Linear Model)     :   0.5540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9035  (months      )
   Biowin4 (Primary Survey Model) :   3.1790  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0869
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1050
 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):  3.53E-005 Pa (2.65E-007 mm Hg)
  Log Koa (Koawin est  ): 13.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0849 
       Octanol/air (Koa) model:  4.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.754 
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6136 E-12 cm3/molecule-sec
      Half-Life =     0.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.436 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.813 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.498E+005
      Log Koc:  5.175 

 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 = 3.847 (BCF = 7025)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  9.76E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.141E+006  hours   (4.752E+004 days)
    Half-Life from Model Lake : 1.244E+007  hours   (5.184E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.012           10.9         1000       
   Water     2.72            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  46.5            1.3e+004     0          
     Persistence Time: 4.87e+003 hr

    Click to predict properties on the Chemicalize site


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