ChemSpider 2D Image | n-cyclohexyl 2,5-dihydropyrrole | C10H17N

n-cyclohexyl 2,5-dihydropyrrole

  • Molecular FormulaC10H17N
  • Average mass151.249 Da
  • Monoisotopic mass151.136093 Da
  • ChemSpider ID95945

More details:

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

1-Cyclohexyl-2,5-dihydro-1H-pyrrol [German] [ACD/IUPAC Name]
1-Cyclohexyl-2,5-dihydro-1H-pyrrole [ACD/IUPAC Name]
1-Cyclohexyl-2,5-dihydro-1H-pyrrole [French] [ACD/IUPAC Name]
1H-Pyrrole, 1-cyclohexyl-2,5-dihydro- [ACD/Index Name]
268-489-5 [EINECS]
68109-75-1 [RN]
n-cyclohexyl 2,5-dihydropyrrole
"1-cyclohexyl-2,5-dihydro-1H-pyrrole"
1-CYCLOHEXYL-2,5-DIHYDROPYRROLE
1H-PYRROLE,1-CYCLOHEXYL-2,5-DIHYDRO-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 216.5±9.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.3±3.0 kJ/mol
    Flash Point: 76.8±15.6 °C
    Index of Refraction: 1.530
    Molar Refractivity: 47.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): -0.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.23
    ACD/BCF (pH 7.4): 2.30
    ACD/KOC (pH 7.4): 24.92
    Polar Surface Area: 3 Å2
    Polarizability: 18.8±0.5 10-24cm3
    Surface Tension: 39.2±3.0 dyne/cm
    Molar Volume: 153.2±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.185  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2250
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6602 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.636E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -2.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4703
   Biowin2 (Non-Linear Model)     :   0.2039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6101  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3402
   Biowin6 (MITI Non-Linear Model):   0.2503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1865
 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):  22.8 Pa (0.171 mm Hg)
  Log Koa (Koawin est  ): 5.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-007 
       Octanol/air (Koa) model:  1.21E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.75E-006 
       Mackay model           :  1.05E-005 
       Octanol/air (Koa) model:  9.64E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.8793 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.765 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 7.64E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  288.2
      Log Koc:  2.460 

 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 = 1.582 (BCF = 38.15)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.12  hours
    Half-Life from Model Lake :      289.8  hours   (12.08 days)

 Removal In Wastewater Treatment:
    Total removal:               7.59  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  percent
    Total to Air:                2.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0463          0.724        1000       
   Water     17.6            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.367           8.1e+003     0          
     Persistence Time: 930 hr

    Click to predict properties on the Chemicalize site


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