ChemSpider 2D Image | N-[(9-Ethyl-9H-carbazol-3-yl)methyl]-3-pentanamine | C20H26N2

N-[(9-Ethyl-9H-carbazol-3-yl)methyl]-3-pentanamine

  • Molecular FormulaC20H26N2
  • Average mass294.434 Da
  • Monoisotopic mass294.209595 Da
  • ChemSpider ID1548238

More details:






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

(9-Ethyl-9H-carbazol-3-ylmethyl)-(1-ethyl-propyl)-amine
9H-Carbazole-3-methanamine, 9-ethyl-N-(1-ethylpropyl)- [ACD/Index Name]
N-[(9-Ethyl-9H-carbazol-3-yl)methyl]-3-pentanamin [German] [ACD/IUPAC Name]
N-[(9-Ethyl-9H-carbazol-3-yl)methyl]-3-pentanamine [ACD/IUPAC Name]
N-[(9-Éthyl-9H-carbazol-3-yl)méthyl]-3-pentanamine [French] [ACD/IUPAC Name]
[(9-ETHYL-9H-CARBAZOL-3-YL)METHYL](PENTAN-3-YL)AMINE
[(9-ETHYLCARBAZOL-3-YL)METHYL](PENTAN-3-YL)AMINE
356092-86-9 [RN]
N-[(9-ethyl-9H-carbazol-3-yl)methyl]pentan-3-amine
N-[(9-ethylcarbazol-3-yl)methyl]pentan-3-amine

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

BAS 01124971 [DBID]
BIM-0022628.P001 [DBID]
CBMicro_022595 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 444.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 222.6±23.7 °C
Index of Refraction: 1.578
Molar Refractivity: 93.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 7.77
ACD/KOC (pH 5.5): 20.11
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 34.31
ACD/KOC (pH 7.4): 88.80
Polar Surface Area: 17 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 36.6±7.0 dyne/cm
Molar Volume: 281.9±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-007  (Modified Grain method)
    Subcooled liquid VP: 5.01E-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):  0.1253
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.390E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -6.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5559
   Biowin2 (Non-Linear Model)     :   0.0923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3181  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1782  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1147
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0634
 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):  0.000668 Pa (5.01E-006 mm Hg)
  Log Koa (Koawin est  ): 12.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00449 
       Octanol/air (Koa) model:  0.448 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.14 
       Mackay model           :  0.264 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 310.4676 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.805 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.603E+005
      Log Koc:  5.205 

 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 = 3.737 (BCF = 5462)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  7.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.303E+005  hours   (5429 days)
    Half-Life from Model Lake : 1.422E+006  hours   (5.924E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       0.0124          0.827        1000       
   Water     5.01            900          1000       
   Soil      44              1.8e+003     1000       
   Sediment  51              8.1e+003     0          
     Persistence Time: 2.4e+003 hr




                    

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