ChemSpider 2D Image | N-[2-(4,6-Difluoro-5-methoxy-1H-indol-3-yl)ethyl]acetamide | C13H14F2N2O2

N-[2-(4,6-Difluoro-5-methoxy-1H-indol-3-yl)ethyl]acetamide

  • Molecular FormulaC13H14F2N2O2
  • Average mass268.259 Da
  • Monoisotopic mass268.102325 Da
  • ChemSpider ID530845

More details:

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

Acetamide, N-[2-(4,6-difluoro-5-methoxy-1H-indol-3-yl)ethyl]- [ACD/Index Name]
N-[2-(4,6-Difluor-5-methoxy-1H-indol-3-yl)ethyl]acetamid [German] [ACD/IUPAC Name]
N-[2-(4,6-Difluoro-5-methoxy-1H-indol-3-yl)ethyl]acetamide [ACD/IUPAC Name]
N-[2-(4,6-Difluoro-5-méthoxy-1H-indol-3-yl)éthyl]acétamide [French] [ACD/IUPAC Name]
3-Indoleethanamine, N-acetyl-4,6-difluoro-5-methoxy-
4,6-Difluoromelatonin
62106-01-8 [RN]
Acetamide, N-(2-(4,6-difluoro-5-methoxy-1H-indol-3-yl)ethyl)-
ACETAMIDE,N-[2-(4,6-DIFLUORO-5-METHOXY-1H-INDOL-3-YL)ETHYL]-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 523.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.2±30.1 °C
Index of Refraction: 1.570
Molar Refractivity: 67.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.43
ACD/KOC (pH 5.5): 312.17
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.43
ACD/KOC (pH 7.4): 312.17
Polar Surface Area: 54 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 206.1±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-008  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  334.3
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  897.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.896E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -11.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6034
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6053  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7016  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2816
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0004
 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):  0.000201 Pa (1.51E-006 mm Hg)
  Log Koa (Koawin est  ): 13.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0149 
       Octanol/air (Koa) model:  19.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.35 
       Mackay model           :  0.544 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.2906 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.447 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7115
      Log Koc:  3.852 

 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 = 0.876 (BCF = 7.509)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.748E+010  hours   (1.145E+009 days)
    Half-Life from Model Lake : 2.998E+011  hours   (1.249E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       2.59e-007       1.21         1000       
   Water     22              4.32e+003    1000       
   Soil      77.9            8.64e+003    1000       
   Sediment  0.0951          3.89e+004    0          
     Persistence Time: 3.15e+003 hr

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