ChemSpider 2D Image | N-(2-Ethylphenyl)-N'-(4-fluorobenzyl)ethanediamide | C17H17FN2O2

N-(2-Ethylphenyl)-N'-(4-fluorobenzyl)ethanediamide

  • Molecular FormulaC17H17FN2O2
  • Average mass300.328 Da
  • Monoisotopic mass300.127411 Da
  • ChemSpider ID1698326

More details:






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

Ethanediamide, N1-(2-ethylphenyl)-N2-[(4-fluorophenyl)methyl]- [ACD/Index Name]
N-(2-Ethylphenyl)-N'-(4-fluorbenzyl)ethandiamid [German] [ACD/IUPAC Name]
N-(2-Ethylphenyl)-N'-(4-fluorobenzyl)ethanediamide [ACD/IUPAC Name]
N-(2-Éthylphényl)-N'-(4-fluorobenzyl)éthanediamide [French] [ACD/IUPAC Name]
425609-37-6 [RN]
N-(2-ethylphenyl)-N'-[(4-fluorophenyl)methyl]ethanediamide
N-(2-ETHYLPHENYL)-N`-[(4-FLUOROPHENYL)METHYL]ETHANEDIAMIDE
N1-(2-ethylphenyl)-N2-(4-fluorobenzyl)ethanediamide
N1-(2-ethylphenyl)-N2-(4-fluorobenzyl)oxalamide

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

BIM-0012659.P001 [DBID]
CBMicro_012703 [DBID]
ZINC02961268 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.598
Molar Refractivity: 82.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.05
ACD/KOC (pH 5.5): 691.12
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.04
ACD/KOC (pH 7.4): 690.97
Polar Surface Area: 58 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 242.7±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-011  (Modified Grain method)
    Subcooled liquid VP: 9.34E-009 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):  21.47
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  357.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.371E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -9.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2695
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9453  (months      )
   Biowin4 (Primary Survey Model) :   3.7702  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0440
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2718
 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):  1.25E-006 Pa (9.34E-009 mm Hg)
  Log Koa (Koawin est  ): 13.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41 
       Octanol/air (Koa) model:  3.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.3772 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.963 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  904.9
      Log Koc:  2.957 

 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 = 1.784 (BCF = 60.87)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.815E+008  hours   (1.589E+007 days)
    Half-Life from Model Lake : 4.161E+009  hours   (1.734E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.0018          3.93         1000       
   Water     9.92            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.434           1.3e+004     0          
     Persistence Time: 2.73e+003 hr




                    

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