ChemSpider 2D Image | MFCD03790885 | C24H28N2O2

MFCD03790885

  • Molecular FormulaC24H28N2O2
  • Average mass376.491 Da
  • Monoisotopic mass376.215088 Da
  • ChemSpider ID4470718

More details:

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

Butanamide, N-[2-(6,7-dihydro-11-methoxy-5H-indolo[2,1-a][2]benzazepin-13-yl)ethyl]- [ACD/Index Name]
MFCD03790885
N-[2-(11-Methoxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepin-13-yl)ethyl]butanamid [German] [ACD/IUPAC Name]
N-[2-(11-Methoxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepin-13-yl)ethyl]butanamide [ACD/IUPAC Name]
N-[2-(11-Méthoxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazépin-13-yl)éthyl]butanamide [French] [ACD/IUPAC Name]
N-Butanoyl 2-(5,6,7-trihydro-11-methoxybenzo[c]cyclohept??[2,1-a]??indol-13-yl)ethanamine
244160-11-0 [RN]
32223-82-8 [RN]
CHEMBL274438
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL274438/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

K 185 [DBID]
EU-0100696 [DBID]
K1888_SIGMA [DBID]
Lopac-K-1888 [DBID]
NCGC00015579-01 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 654.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 349.4±28.7 °C
Index of Refraction: 1.611
Molar Refractivity: 111.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2353.76
ACD/KOC (pH 5.5): 9017.87
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2353.77
ACD/KOC (pH 7.4): 9017.88
Polar Surface Area: 43 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 43.1±7.0 dyne/cm
Molar Volume: 322.2±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-012  (Modified Grain method)
    Subcooled liquid VP: 3.11E-010 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):  0.003252
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033782 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.782E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -11.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0197
   Biowin2 (Non-Linear Model)     :   0.9772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1051  (months      )
   Biowin4 (Primary Survey Model) :   3.4500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0486
   Biowin6 (MITI Non-Linear Model):   0.0231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7866
 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):  4.15E-008 Pa (3.11E-010 mm Hg)
  Log Koa (Koawin est  ): 17.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  72.3 
       Octanol/air (Koa) model:  9.12E+004 
   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 = 224.6976 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.571 Hrs
   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    :  2.198E+006
      Log Koc:  6.342 

 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 = 3.816 (BCF = 6546)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.382E+010  hours   (9.924E+008 days)
    Half-Life from Model Lake : 2.598E+011  hours   (1.083E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       0.000599        1.14         1000       
   Water     2.8             1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  44.9            1.3e+004     0          
     Persistence Time: 4.9e+003 hr

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