ChemSpider 2D Image | 4-Isopropylidene-3-methylene-1-[(4-methylphenyl)sulfonyl]-2-octylpyrrolidine | C23H35NO2S

4-Isopropylidene-3-methylene-1-[(4-methylphenyl)sulfonyl]-2-octylpyrrolidine

  • Molecular FormulaC23H35NO2S
  • Average mass389.595 Da
  • Monoisotopic mass389.238861 Da
  • ChemSpider ID8675965

More details:

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

4-Isopropyliden-3-methylen-1-[(4-methylphenyl)sulfonyl]-2-octylpyrrolidin [German] [ACD/IUPAC Name]
4-Isopropylidene-3-methylene-1-[(4-methylphenyl)sulfonyl]-2-octylpyrrolidine [ACD/IUPAC Name]
4-Isopropylidène-3-méthylène-1-[(4-méthylphényl)sulfonyl]-2-octylpyrrolidine [French] [ACD/IUPAC Name]
Pyrrolidine, 3-methylene-4-(1-methylethylidene)-1-[(4-methylphenyl)sulfonyl]-2-octyl- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 497.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 254.8±31.5 °C
Index of Refraction: 1.547
Molar Refractivity: 115.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.39
ACD/LogD (pH 5.5): 8.16
ACD/BCF (pH 5.5): 934425.81
ACD/KOC (pH 5.5): 653558.88
ACD/LogD (pH 7.4): 8.16
ACD/BCF (pH 7.4): 934425.81
ACD/KOC (pH 7.4): 653558.88
Polar Surface Area: 46 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 41.7±5.0 dyne/cm
Molar Volume: 363.1±5.0 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) =  8.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-009  (Modified Grain method)
    Subcooled liquid VP: 9.22E-008 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):  0.0004283
       log Kow used: 8.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00050605 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.460E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.10  (KowWin est)
  Log Kaw used:  -2.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7252
   Biowin2 (Non-Linear Model)     :   0.4743
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5617  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4862  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0191
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5195
 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):  1.23E-005 Pa (9.22E-008 mm Hg)
  Log Koa (Koawin est  ): 10.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.244 
       Octanol/air (Koa) model:  0.0165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.898 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  0.569 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.0525 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.460 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1000.000000 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.650 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.875E+006
      Log Koc:  6.273 

 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 = 1.801 (BCF = 63.25)
       log Kow used: 8.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      27.19  hours   (1.133 days)
    Half-Life from Model Lake :      462.1  hours   (19.26 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       0.000415        0.0267       1000       
   Water     1.92            900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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