ChemSpider 2D Image | fenalamide | C19H30N2O3

fenalamide

  • Molecular FormulaC19H30N2O3
  • Average mass334.453 Da
  • Monoisotopic mass334.225647 Da
  • ChemSpider ID19480

More details:

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

2-{[2-(Diéthylamino)éthyl]carbamoyl}-2-phénylbutanoate d'éthyle [French] [ACD/IUPAC Name]
224-917-2 [EINECS]
4551-59-1 [RN]
a-[[[2-(Diethylamino)ethyl]amino]carbonyl]-a-ethylbenzeneacetic Acid Ethyl Ester
Benzeneacetic acid, α-[[[2-(diethylamino)ethyl]amino]carbonyl]-α-ethyl-, ethyl ester [ACD/Index Name]
Ethyl 2-{[2-(diethylamino)ethyl]carbamoyl}-2-phenylbutanoate [ACD/IUPAC Name]
Ethyl N-[2-(Diethylamino)ethyl]-2-ethyl-2-phenylmalonamate
Ethyl-2-{[2-(diethylamino)ethyl]carbamoyl}-2-phenylbutanoat [German] [ACD/IUPAC Name]
fenalamida [Spanish] [INN]
fenalamide [INN] [USAN]
More...

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

2326 [DBID]
9D63492A3N [DBID]
UNII:9D63492A3N [DBID]
59F9MZJ8JX [DBID]
BRN 3992093 [DBID]
F8R9W37D4A [DBID]
Sch 5706 [DBID]
SH 30858 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2169 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 4551591; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 488.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 249.1±28.7 °C
Index of Refraction: 1.506
Molar Refractivity: 95.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.18
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 2.21
ACD/KOC (pH 7.4): 18.84
Polar Surface Area: 59 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 321.4±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-009  (Modified Grain method)
    BP  (exp database):  185 @ 3 mm Hg deg C
    Subcooled liquid VP: 2.86E-007 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):  46.81
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  799.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.597E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -12.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7115
   Biowin2 (Non-Linear Model)     :   0.9470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1011  (months      )
   Biowin4 (Primary Survey Model) :   3.3630  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5095
   Biowin6 (MITI Non-Linear Model):   0.2723
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3903
 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):  3.81E-005 Pa (2.86E-007 mm Hg)
  Log Koa (Koawin est  ): 14.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0787 
       Octanol/air (Koa) model:  182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.74 
       Mackay model           :  0.863 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.3685 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.122 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.801 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.424E+004
      Log Koc:  4.153 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.680E-004  L/mol-sec
  Kb Half-Life at pH 8:      81.939  years  
  Kb Half-Life at pH 7:     819.392  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.297 (BCF = 19.83)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.365E+010  hours   (3.485E+009 days)
    Half-Life from Model Lake : 9.126E+011  hours   (3.802E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       3.57e-007       2.24         1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.139           1.3e+004     0          
     Persistence Time: 2.44e+003 hr

Click to predict properties on the Chemicalize site


Advertisement