ChemSpider 2D Image | mefexamide | C15H24N2O3

mefexamide

  • Molecular FormulaC15H24N2O3
  • Average mass280.363 Da
  • Monoisotopic mass280.178680 Da
  • ChemSpider ID3905

More details:






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

(1Z)-N-[2-(Diethylamino)ethyl]-2-(4-methoxyphenoxy)ethanimidic acid [ACD/IUPAC Name]
(1Z)-N-[2-(Diethylamino)ethyl]-2-(4-methoxyphenoxy)ethanimidsäure [German] [ACD/IUPAC Name]
(p-Methoxyphenoxy)acetic Acid N-[2-(Diethylamino)ethyl]amide
1227-61-8 [RN]
1637
214-963-1 [EINECS]
84FP054Z2Q
Acetamide, N-[2-(diethylamino)ethyl]-2-(4-methoxyphenoxy)- [ACD/Index Name]
Acide (1Z)-N-[2-(diéthylamino)éthyl]-2-(4-méthoxyphénoxy)éthanimidique [French] [ACD/IUPAC Name]
Ethanimidic acid, N-[2-(diethylamino)ethyl]-2-(4-methoxyphenoxy)-, (1Z)- [ACD/Index Name]
More...

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

MP 297 [DBID]
NP 297 [DBID]
ANP 297 [DBID]
BRN 2219009 [DBID]
DivK1c_000745 [DBID]
KBio1_000745 [DBID]
KBio2_001774 [DBID]
KBio2_004342 [DBID]
KBio2_006910 [DBID]
KBio3_001932 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 460.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 232.2±25.9 °C
Index of Refraction: 1.508
Molar Refractivity: 79.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): -0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.37
Polar Surface Area: 51 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 266.2±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.53E-008  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  469.4
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7551.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.918E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -11.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8828
   Biowin2 (Non-Linear Model)     :   0.9819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1543  (months      )
   Biowin4 (Primary Survey Model) :   3.5149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5915
   Biowin6 (MITI Non-Linear Model):   0.4526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9411
 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):  0.000312 Pa (2.34E-006 mm Hg)
  Log Koa (Koawin est  ): 13.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00962 
       Octanol/air (Koa) model:  7.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.258 
       Mackay model           :  0.435 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.3050 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.346 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1518
      Log Koc:  3.181 

 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 = 0.681 (BCF = 4.792)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  5.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.9E+010  hours   (7.916E+008 days)
    Half-Life from Model Lake : 2.073E+011  hours   (8.636E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       5.97e-007       2            1000       
   Water     27.9            1.44e+003    1000       
   Soil      72              2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr




                    

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