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Search term: MF = 'C_{23}H_{21}NO_{2}'
ChemSpider 2D Image | N-Ethyl-N-(3-methylphenyl)-2-(naphtho[2,1-b]furan-1-yl)acetamide | C23H21NO2

N-Ethyl-N-(3-methylphenyl)-2-(naphtho[2,1-b]furan-1-yl)acetamide

  • Molecular FormulaC23H21NO2
  • Average mass343.418 Da
  • Monoisotopic mass343.157227 Da
  • ChemSpider ID2254984

More details:

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

Naphtho[2,1-b]furan-1-acetamide, N-ethyl-N-(3-methylphenyl)- [ACD/Index Name]
N-Ethyl-N-(3-methylphenyl)-2-(naphtho[2,1-b]furan-1-yl)acetamid [German] [ACD/IUPAC Name]
N-Ethyl-N-(3-methylphenyl)-2-(naphtho[2,1-b]furan-1-yl)acetamide [ACD/IUPAC Name]
N-Éthyl-N-(3-méthylphényl)-2-(naphto[2,1-b]furan-1-yl)acétamide [French] [ACD/IUPAC Name]
620590-34-3 [RN]
N-ethyl-2-(naphtho[2,1-b]furan-1-yl)-N-(m-tolyl)acetamide
N-Ethyl-2-naphtho[2,1-b]furan-1-yl-N-m-tolyl-acetamide
N-ethyl-N-(3-methylphenyl)-2-{naphtho[2,1-b]furan-1-yl}acetamide
N-ethyl-N-(3-methylphenyl)-2-naphtho[2,1-b]furan-1-ylacetamide
N-ethyl-N-(3-methylphenyl)-2-naphtho[2,1-b]furanylacetamide

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

ZINC04820834 [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: 535.6±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 277.7±28.2 °C
Index of Refraction: 1.674
Molar Refractivity: 107.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 6525.44
ACD/KOC (pH 5.5): 18710.59
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6525.53
ACD/KOC (pH 7.4): 18710.84
Polar Surface Area: 33 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 285.6±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-010  (Modified Grain method)
    Subcooled liquid VP: 1.93E-008 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):  0.01302
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047949 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.282E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -8.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9035
   Biowin2 (Non-Linear Model)     :   0.8784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2363  (months      )
   Biowin4 (Primary Survey Model) :   3.4206  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0569
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3287
 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):  2.57E-006 Pa (1.93E-008 mm Hg)
  Log Koa (Koawin est  ): 13.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17 
       Octanol/air (Koa) model:  10.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.1568 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.461 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.439E+005
      Log Koc:  5.647 

 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 = 3.454 (BCF = 2843)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.641E+006  hours   (3.184E+005 days)
    Half-Life from Model Lake : 8.336E+007  hours   (3.473E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.0209          4.92         1000       
   Water     4.94            1.44e+003    1000       
   Soil      60.9            2.88e+003    1000       
   Sediment  34.2            1.3e+004     0          
     Persistence Time: 3.62e+003 hr

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