ChemSpider 2D Image | Cyclooctyl-(1-methyl-1H-pyrrol-2-ylmethyl)-amine | C14H24N2

Cyclooctyl-(1-methyl-1H-pyrrol-2-ylmethyl)-amine

  • Molecular FormulaC14H24N2
  • Average mass220.354 Da
  • Monoisotopic mass220.193954 Da
  • ChemSpider ID3910403

More details:

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

1H-Pyrrole-2-methanamine, N-cyclooctyl-1-methyl- [ACD/Index Name]
Cyclooctyl-(1-methyl-1H-pyrrol-2-ylmethyl)-amine
N-[(1-Methyl-1H-pyrrol-2-yl)methyl]cyclooctanamin [German] [ACD/IUPAC Name]
N-[(1-Methyl-1H-pyrrol-2-yl)methyl]cyclooctanamine [ACD/IUPAC Name]
N-[(1-Méthyl-1H-pyrrol-2-yl)méthyl]cyclooctanamine [French] [ACD/IUPAC Name]
880813-69-4 [RN]
AC1NGF4X
AGN-PC-0LG4LY
AKOS000725840
HMS1702C10
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/43013844 [DBID]
ASN 13152700 [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: 340.4±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.4±3.0 kJ/mol
    Flash Point: 159.7±20.9 °C
    Index of Refraction: 1.551
    Molar Refractivity: 68.8±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 0.53
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.78
    ACD/LogD (pH 7.4): 0.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.25
    Polar Surface Area: 17 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 37.0±7.0 dyne/cm
    Molar Volume: 215.6±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000145  (Modified Grain method)
    Subcooled liquid VP: 0.000655 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):  175
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1010.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.402E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -5.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7965
   Biowin2 (Non-Linear Model)     :   0.7290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7366  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2098
   Biowin6 (MITI Non-Linear Model):   0.0879
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1605
 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):  0.0873 Pa (0.000655 mm Hg)
  Log Koa (Koawin est  ): 9.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E-005 
       Octanol/air (Koa) model:  0.000281 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00124 
       Mackay model           :  0.00274 
       Octanol/air (Koa) model:  0.022 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 309.0093 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.922 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7189
      Log Koc:  3.857 

 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 = 2.275 (BCF = 188.5)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5609  hours   (233.7 days)
    Half-Life from Model Lake : 6.131E+004  hours   (2555 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0355          0.831        1000       
   Water     17.2            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  2.93            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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