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Search term: FNAQISJFLIBETB (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1-{[2-(3,4-Dimethyl-3-penten-1-yl)-5,6-dimethyl-1,5-heptadien-1-yl]sulfonyl}-4-methylbenzene | C23H34O2S

1-{[2-(3,4-Dimethyl-3-penten-1-yl)-5,6-dimethyl-1,5-heptadien-1-yl]sulfonyl}-4-methylbenzene

  • Molecular FormulaC23H34O2S
  • Average mass374.580 Da
  • Monoisotopic mass374.227936 Da
  • ChemSpider ID9968507

More details:

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

1-{[2-(3,4-Dimethyl-3-penten-1-yl)-5,6-dimethyl-1,5-heptadien-1-yl]sulfonyl}-4-methylbenzene [ACD/IUPAC Name]
1-{[2-(3,4-Diméthyl-3-pentén-1-yl)-5,6-diméthyl-1,5-heptadién-1-yl]sulfonyl}-4-méthylbenzène [French] [ACD/IUPAC Name]
1-{[2-(3,4-Dimethyl-3-penten-1-yl)-5,6-dimethyl-1,5-heptadien-1-yl]sulfonyl}-4-methylbenzol [German] [ACD/IUPAC Name]
Benzene, 1-[[2-(3,4-dimethyl-3-penten-1-yl)-5,6-dimethyl-1,5-heptadien-1-yl]sulfonyl]-4-methyl- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 524.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 302.1±22.8 °C
Index of Refraction: 1.514
Molar Refractivity: 112.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.05
ACD/LogD (pH 5.5): 7.37
ACD/BCF (pH 5.5): 235693.11
ACD/KOC (pH 5.5): 243837.88
ACD/LogD (pH 7.4): 7.37
ACD/BCF (pH 7.4): 235693.11
ACD/KOC (pH 7.4): 243837.88
Polar Surface Area: 43 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 374.9±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) =  8.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.94E-009  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  0.0005181
       log Kow used: 8.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017595 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Sulfones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.505E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.11  (KowWin est)
  Log Kaw used:  -1.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6239
   Biowin2 (Non-Linear Model)     :   0.1502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2965  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2388  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1216
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3644
 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):  3.52E-005 Pa (2.64E-007 mm Hg)
  Log Koa (Koawin est  ): 9.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0852 
       Octanol/air (Koa) model:  0.00181 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.755 
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  0.127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 313.5356 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.562 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   247.393753 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      6.670 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.053E+006
      Log Koc:  6.023 

 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 = 3.286 (BCF = 1931)
       log Kow used: 8.11 (estimated)

 Volatilization from Water:
    Henry LC:  0.000427 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.629  hours
    Half-Life from Model Lake :      212.8  hours   (8.866 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00152         0.0979       1000       
   Water     1.92            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.08e+003 hr

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