ChemSpider 2D Image | N-Cyclohexyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine | C19H26N2

N-Cyclohexyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine

  • Molecular FormulaC19H26N2
  • Average mass282.423 Da
  • Monoisotopic mass282.209595 Da
  • ChemSpider ID2116892

More details:

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

1H-Carbazol-1-amine, N-cyclohexyl-2,3,4,9-tetrahydro-6-methyl- [ACD/Index Name]
N-Cyclohexyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amin [German] [ACD/IUPAC Name]
N-Cyclohexyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine [ACD/IUPAC Name]
N-Cyclohexyl-6-méthyl-2,3,4,9-tétrahydro-1H-carbazol-1-amine [French] [ACD/IUPAC Name]
118498-97-8 [RN]
AC1MDNPC
ACMC-20mnuc
AGN-PC-0JVXOL
CHEMBL3092073
N-cyclohexyl-N-(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-262/34398048 [DBID]
ChemDiv3_004779 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 466.4±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 235.9±25.4 °C
    Index of Refraction: 1.615
    Molar Refractivity: 88.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 1.59
    ACD/BCF (pH 5.5): 1.72
    ACD/KOC (pH 5.5): 6.74
    ACD/LogD (pH 7.4): 1.63
    ACD/BCF (pH 7.4): 1.90
    ACD/KOC (pH 7.4): 7.46
    Polar Surface Area: 28 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 49.0±5.0 dyne/cm
    Molar Volume: 254.1±5.0 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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.88E-008  (Modified Grain method)
    Subcooled liquid VP: 1.84E-006 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):  3.855
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2656 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.632E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -7.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8763
   Biowin2 (Non-Linear Model)     :   0.7794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4498  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3465  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0564
   Biowin6 (MITI Non-Linear Model):   0.0271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5340
 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):  0.000245 Pa (1.84E-006 mm Hg)
  Log Koa (Koawin est  ): 13.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  3.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.306 
       Mackay model           :  0.495 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 323.6636 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.794 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.4 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.442E+005
      Log Koc:  5.159 

 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 = 3.459 (BCF = 2878)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.589E+006  hours   (1.079E+005 days)
    Half-Life from Model Lake : 2.825E+007  hours   (1.177E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.00267         0.793        1000       
   Water     6.26            900          1000       
   Soil      60.8            1.8e+003     1000       
   Sediment  33              8.1e+003     0          
     Persistence Time: 2.48e+003 hr

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