ChemSpider 2D Image | Cycloheptyl-(1-methyl-1H-pyrrol-2-ylmethyl)-amine | C13H22N2

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

  • Molecular FormulaC13H22N2
  • Average mass206.327 Da
  • Monoisotopic mass206.178299 Da
  • ChemSpider ID3909827

More details:






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

1H-Pyrrole-2-methanamine, N-cycloheptyl-1-methyl- [ACD/Index Name]
Cycloheptyl-(1-methyl-1H-pyrrol-2-ylmethyl)-amine
N-[(1-Methyl-1H-pyrrol-2-yl)methyl]cycloheptanamin [German] [ACD/IUPAC Name]
N-[(1-Methyl-1H-pyrrol-2-yl)methyl]cycloheptanamine [ACD/IUPAC Name]
N-[(1-Méthyl-1H-pyrrol-2-yl)méthyl]cycloheptanamine [French] [ACD/IUPAC Name]
880813-26-3 [RN]
AC1NGDSX
AGN-PC-0LG46F
AKOS000726076
AN-465/42886898
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 12425109 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.0±0.1 g/cm3
    Boiling Point: 323.0±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.5±3.0 kJ/mol
    Flash Point: 149.2±20.9 °C
    Index of Refraction: 1.557
    Molar Refractivity: 64.2±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): -0.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.06
    Polar Surface Area: 17 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 37.3±7.0 dyne/cm
    Molar Volume: 199.5±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) =  3.37
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  305.29  (Adapted Stein & Brown method)
        Melting Pt (deg C):  84.48  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000397  (Modified Grain method)
        Subcooled liquid VP: 0.00147 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):  544.5
           log Kow used: 3.37 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2025.9 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.16E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.979E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.37  (KowWin est)
      Log Kaw used:  -5.324  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.694
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8031
       Biowin2 (Non-Linear Model)     :   0.7665
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7676  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5933  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2318
       Biowin6 (MITI Non-Linear Model):   0.1024
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0405
     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):  0.196 Pa (0.00147 mm Hg)
      Log Koa (Koawin est  ): 8.694
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.53E-005 
           Octanol/air (Koa) model:  0.000121 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000553 
           Mackay model           :  0.00122 
           Octanol/air (Koa) model:  0.00961 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 307.5962 E-12 cm3/molecule-sec
          Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    25.036 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.000888 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3898
          Log Koc:  3.591 
    
     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 = 1.897 (BCF = 78.91)
           log Kow used: 3.37 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       7251  hours   (302.1 days)
        Half-Life from Model Lake : 7.923E+004  hours   (3301 days)
    
     Removal In Wastewater Treatment:
        Total removal:              10.40  percent
        Total biodegradation:        0.16  percent
        Total sludge adsorption:    10.23  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       0.0824          0.834        1000       
       Water     24.5            360          1000       
       Soil      74.5            720          1000       
       Sediment  0.838           3.24e+003    0          
         Persistence Time: 470 hr
    
    
    
    
                        

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