ChemSpider 2D Image | 5-[(2E)-2-Hepten-1-yl]-3-methyl-1-[(4-methylphenyl)sulfonyl]-4-(2-methyl-2-propanyl)-2,3-dihydro-1H-pyrrole | C23H35NO2S

5-[(2E)-2-Hepten-1-yl]-3-methyl-1-[(4-methylphenyl)sulfonyl]-4-(2-methyl-2-propanyl)-2,3-dihydro-1H-pyrrole

  • Molecular FormulaC23H35NO2S
  • Average mass389.595 Da
  • Monoisotopic mass389.238861 Da
  • ChemSpider ID9604080

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrrole, 4-(1,1-dimethylethyl)-5-[(2E)-2-hepten-1-yl]-2,3-dihydro-3-methyl-1-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
5-[(2E)-2-Hepten-1-yl]-3-methyl-1-[(4-methylphenyl)sulfonyl]-4-(2-methyl-2-propanyl)-2,3-dihydro-1H-pyrrol [German] [ACD/IUPAC Name]
5-[(2E)-2-Hepten-1-yl]-3-methyl-1-[(4-methylphenyl)sulfonyl]-4-(2-methyl-2-propanyl)-2,3-dihydro-1H-pyrrole [ACD/IUPAC Name]
5-[(2E)-2-Heptén-1-yl]-3-méthyl-1-[(4-méthylphényl)sulfonyl]-4-(2-méthyl-2-propanyl)-2,3-dihydro-1H-pyrrole [French] [ACD/IUPAC 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: 486.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 248.1±31.5 °C
Index of Refraction: 1.532
Molar Refractivity: 115.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.84
ACD/LogD (pH 5.5): 7.10
ACD/BCF (pH 5.5): 146471.73
ACD/KOC (pH 5.5): 173469.83
ACD/LogD (pH 7.4): 7.10
ACD/BCF (pH 7.4): 146471.73
ACD/KOC (pH 7.4): 173469.83
Polar Surface Area: 46 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 372.6±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) =  7.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-009  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  0.0006946
       log Kow used: 7.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016204 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.98E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.188E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.86  (KowWin est)
  Log Kaw used:  -2.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5412
   Biowin2 (Non-Linear Model)     :   0.1387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3496  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3327  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0607
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0909
 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):  1.55E-005 Pa (1.16E-007 mm Hg)
  Log Koa (Koawin est  ): 10.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  0.00436 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.875 
       Mackay model           :  0.939 
       Octanol/air (Koa) model:  0.258 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.4703 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 145.0703 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.934 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.885 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.393749 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    27.393749 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.469E+006
      Log Koc:  6.167 

 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 = 3.638 (BCF = 4345)
       log Kow used: 7.86 (estimated)

 Volatilization from Water:
    Henry LC:  9.98E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.59  hours
    Half-Life from Model Lake :      313.8  hours   (13.08 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0117          0.783        1000       
   Water     1.92            900          1000       
   Soil      28.6            1.8e+003     1000       
   Sediment  69.5            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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