ChemSpider 2D Image | 9-(1-Pyrrolidinylmethyl)-9H-carbazole | C17H18N2

9-(1-Pyrrolidinylmethyl)-9H-carbazole

  • Molecular FormulaC17H18N2
  • Average mass250.338 Da
  • Monoisotopic mass250.147003 Da
  • ChemSpider ID2961397

More details:






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

9-(1-Pyrrolidinylmethyl)-9H-carbazol [German] [ACD/IUPAC Name]
9-(1-Pyrrolidinylmethyl)-9H-carbazole [ACD/IUPAC Name]
9-(1-Pyrrolidinylméthyl)-9H-carbazole [French] [ACD/IUPAC Name]
9-(Pyrrolidin-1-ylmethyl)-9H-carbazole
9H-Carbazole, 9-(1-pyrrolidinylmethyl)- [ACD/Index Name]
MFCD00958842 [MDL number]
111960-23-7 [RN]
9-(pyrrolidin-1-ylmethyl)carbazole
9-[(PYRROLIDIN-1-YL)METHYL]-9H-CARBAZOLE
90%
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 412.9±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.6±3.0 kJ/mol
    Flash Point: 203.5±26.5 °C
    Index of Refraction: 1.657
    Molar Refractivity: 78.6±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 2.08
    ACD/BCF (pH 5.5): 6.85
    ACD/KOC (pH 5.5): 33.73
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 324.94
    ACD/KOC (pH 7.4): 1599.41
    Polar Surface Area: 8 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 213.8±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) =  3.91
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  380.55  (Adapted Stein & Brown method)
        Melting Pt (deg C):  141.78  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.62E-006  (Modified Grain method)
        Subcooled liquid VP: 2.46E-005 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):  8.454
           log Kow used: 3.91 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  40.162 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.14E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.312E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.91  (KowWin est)
      Log Kaw used:  -4.428  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.338
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2178
       Biowin2 (Non-Linear Model)     :   0.0067
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1363  (months      )
       Biowin4 (Primary Survey Model) :   2.9105  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0082
       Biowin6 (MITI Non-Linear Model):   0.0172
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.5311
     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):  0.00328 Pa (2.46E-005 mm Hg)
      Log Koa (Koawin est  ): 8.338
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000915 
           Octanol/air (Koa) model:  5.35E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.032 
           Mackay model           :  0.0682 
           Octanol/air (Koa) model:  0.00426 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 362.2659 E-12 cm3/molecule-sec
          Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    21.258 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0501 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.318E+004
          Log Koc:  4.365 
    
     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 = 2.314 (BCF = 206.1)
           log Kow used: 3.91 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       1015  hours   (42.3 days)
        Half-Life from Model Lake : 1.121E+004  hours   (467 days)
    
     Removal In Wastewater Treatment:
        Total removal:              26.16  percent
        Total biodegradation:        0.29  percent
        Total sludge adsorption:    25.84  percent
        Total to Air:                0.04  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0206          0.709        1000       
       Water     13.6            1.44e+003    1000       
       Soil      83.1            2.88e+003    1000       
       Sediment  3.27            1.3e+004     0          
         Persistence Time: 1.65e+003 hr
    
    
    
    
                        

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