ChemSpider 2D Image | 3-Cyclohexyl-N-(9-ethyl-9H-carbazol-3-yl)propanamide | C23H28N2O

3-Cyclohexyl-N-(9-ethyl-9H-carbazol-3-yl)propanamide

  • Molecular FormulaC23H28N2O
  • Average mass348.481 Da
  • Monoisotopic mass348.220154 Da
  • ChemSpider ID1729637

More details:






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

3-Cyclohexyl-N-(9-ethyl-9H-carbazol-3-yl)propanamid [German] [ACD/IUPAC Name]
3-Cyclohexyl-N-(9-ethyl-9H-carbazol-3-yl)propanamide [ACD/IUPAC Name]
3-Cyclohexyl-N-(9-éthyl-9H-carbazol-3-yl)propanamide [French] [ACD/IUPAC Name]
Cyclohexanepropanamide, N-(9-ethyl-9H-carbazol-3-yl)- [ACD/Index Name]
326181-32-2 [RN]
3-Cyclohexyl-N-(9-ethyl-9H-carbazol-3-yl)-propionamide
3-cyclohexyl-N-(9-ethylcarbazol-3-yl)propanamide

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

ChemDiv3_004790 [DBID]
EU-0015248 [DBID]
ZINC00341659 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 532.6±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.9±25.1 °C
Index of Refraction: 1.623
Molar Refractivity: 106.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 6.20
ACD/BCF (pH 5.5): 30260.82
ACD/KOC (pH 5.5): 56103.21
ACD/LogD (pH 7.4): 6.20
ACD/BCF (pH 7.4): 30263.51
ACD/KOC (pH 7.4): 56108.20
Polar Surface Area: 34 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 44.2±7.0 dyne/cm
Molar Volume: 300.6±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) =  6.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-011  (Modified Grain method)
    Subcooled liquid VP: 4.59E-009 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):  0.0009538
       log Kow used: 6.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022733 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.510E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.69  (KowWin est)
  Log Kaw used:  -8.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5865
   Biowin2 (Non-Linear Model)     :   0.1867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1200  (months      )
   Biowin4 (Primary Survey Model) :   3.2624  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0344
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0369
 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):  6.12E-007 Pa (4.59E-009 mm Hg)
  Log Koa (Koawin est  ): 15.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9 
       Octanol/air (Koa) model:  804 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.3389 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.952E+005
      Log Koc:  5.695 

 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 = 4.450 (BCF = 2.818e+004)
       log Kow used: 6.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.986E+007  hours   (1.244E+006 days)
    Half-Life from Model Lake : 3.258E+008  hours   (1.357E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.65  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.87  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       0.00877         1.39         1000       
   Water     1.63            1.44e+003    1000       
   Soil      36.5            2.88e+003    1000       
   Sediment  61.9            1.3e+004     0          
     Persistence Time: 4.95e+003 hr




                    

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