ChemSpider 2D Image | N-(1-Phenyl-2,3-dihydro-1H-pyrrolo[2,3-b]quinolin-4-yl)dodecanamide | C29H37N3O

N-(1-Phenyl-2,3-dihydro-1H-pyrrolo[2,3-b]quinolin-4-yl)dodecanamide

  • Molecular FormulaC29H37N3O
  • Average mass443.624 Da
  • Monoisotopic mass443.293671 Da
  • ChemSpider ID3036535

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

Dodecanamide, N-(2,3-dihydro-1-phenyl-1H-pyrrolo[2,3-b]quinolin-4-yl)- [ACD/Index Name]
N-(1-Phenyl-2,3-dihydro-1H-pyrrolo[2,3-b]chinolin-4-yl)dodecanamid [German] [ACD/IUPAC Name]
N-(1-Phényl-2,3-dihydro-1H-pyrrolo[2,3-b]quinoléin-4-yl)dodécanamide [French] [ACD/IUPAC Name]
N-(1-Phenyl-2,3-dihydro-1H-pyrrolo[2,3-b]quinolin-4-yl)dodecanamide [ACD/IUPAC Name]
304868-76-6 [RN]
AC1MX42L
AGN-PC-0L0DPV
AKOS005381598
Dodecanoic acid (1-phenyl-2,3-dihydro-1H-pyrrolo[2,3-b]quinolin-4-yl)-amide
MCULE-6609851800
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-262/36939009 [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: 645.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.3±3.0 kJ/mol
    Flash Point: 344.4±31.5 °C
    Index of Refraction: 1.610
    Molar Refractivity: 138.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 8.43
    ACD/LogD (pH 5.5): 7.13
    ACD/BCF (pH 5.5): 57207.50
    ACD/KOC (pH 5.5): 27316.54
    ACD/LogD (pH 7.4): 8.63
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 869780.63
    Polar Surface Area: 45 Å2
    Polarizability: 54.8±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 399.3±3.0 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) =  9.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-014  (Modified Grain method)
    Subcooled liquid VP: 1.68E-011 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):  2.876e-005
       log Kow used: 9.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00086544 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.739E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.08  (KowWin est)
  Log Kaw used:  -11.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8324
   Biowin2 (Non-Linear Model)     :   0.8018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1553  (months      )
   Biowin4 (Primary Survey Model) :   3.3305  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0333
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8265
 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):  2.24E-009 Pa (1.68E-011 mm Hg)
  Log Koa (Koawin est  ): 21.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E+003 
       Octanol/air (Koa) model:  2.77E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 370.6772 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.776 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.67E+007
      Log Koc:  7.565 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.725E+010  hours   (1.969E+009 days)
    Half-Life from Model Lake : 5.154E+011  hours   (2.148E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00311         0.693        1000       
   Water     1.26            1.44e+003    1000       
   Soil      36.6            2.88e+003    1000       
   Sediment  62.1            1.3e+004     0          
     Persistence Time: 5.44e+003 hr

    Click to predict properties on the Chemicalize site


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