ChemSpider 2D Image | 1'-Cyclohexyl-2,4',5,5'-tetramethyl-3'-(phenylsulfonyl)-1'H-1,2'-bipyrrole | C24H30N2O2S

1'-Cyclohexyl-2,4',5,5'-tetramethyl-3'-(phenylsulfonyl)-1'H-1,2'-bipyrrole

  • Molecular FormulaC24H30N2O2S
  • Average mass410.572 Da
  • Monoisotopic mass410.202789 Da
  • ChemSpider ID2046885

More details:

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

1,2'-Bi-1H-pyrrole, 1'-cyclohexyl-2,4',5,5'-tetramethyl-3'-(phenylsulfonyl)- [ACD/Index Name]
1'-Cyclohexyl-2,4',5,5'-tetramethyl-3'-(phenylsulfonyl)-1'H-1,2'-bipyrrol [German] [ACD/IUPAC Name]
1'-Cyclohexyl-2,4',5,5'-tetramethyl-3'-(phenylsulfonyl)-1'H-1,2'-bipyrrole [ACD/IUPAC Name]
1'-Cyclohexyl-2,4',5,5'-tétraméthyl-3'-(phénylsulfonyl)-1'H-1,2'-bipyrrole [French] [ACD/IUPAC Name]
1-CYCLOHEXYL-2,3-DIMETHYL-4-BENZENE SULPHONYL-5-(1-(2,5-DIMETHYL) PYRROLO)PYRROLE
1-cyclohexyl-2,3-dimethyl-4-benzene sulphonyl-5-[1-(2,5-dimethyl) pyrrolo)-pyrrole
3'-(benzenesulfonyl)-1'-cyclohexyl-2,4',5,5'-tetramethyl-1'H-1,2'-bipyrrole
860648-62-0 [RN]
MFCD05974888 [MDL number]

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

ZINC04038074 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 624.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 89.1±3.0 kJ/mol
    Flash Point: 331.6±31.5 °C
    Index of Refraction: 1.616
    Molar Refractivity: 119.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.15
    ACD/LogD (pH 5.5): 5.54
    ACD/BCF (pH 5.5): 9492.67
    ACD/KOC (pH 5.5): 24468.32
    ACD/LogD (pH 7.4): 5.54
    ACD/BCF (pH 7.4): 9492.67
    ACD/KOC (pH 7.4): 24468.32
    Polar Surface Area: 52 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 43.5±7.0 dyne/cm
    Molar Volume: 343.1±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) =  7.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.86E-012  (Modified Grain method)
    Subcooled liquid VP: 1.78E-009 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):  0.002067
       log Kow used: 7.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001385 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.577E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.15  (KowWin est)
  Log Kaw used:  -11.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8988
   Biowin2 (Non-Linear Model)     :   0.7835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0145  (months      )
   Biowin4 (Primary Survey Model) :   2.9861  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1749
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6614
 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):  2.37E-007 Pa (1.78E-009 mm Hg)
  Log Koa (Koawin est  ): 18.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.6 
       Octanol/air (Koa) model:  5.73E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.5443 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.679E+006
      Log Koc:  6.986 

 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 = 4.606 (BCF = 4.039e+004)
       log Kow used: 7.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.016E+009  hours   (3.34E+008 days)
    Half-Life from Model Lake : 8.745E+010  hours   (3.644E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.90  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       0.00025         1.22         1000       
   Water     1.26            1.44e+003    1000       
   Soil      42.5            2.88e+003    1000       
   Sediment  56.2            1.3e+004     0          
     Persistence Time: 6.11e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement