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ChemSpider 2D Image | N-[2,5-Diethoxy-4-(4-morpholinyl)phenyl]-2-methylpropanamide | C18H28N2O4

N-[2,5-Diethoxy-4-(4-morpholinyl)phenyl]-2-methylpropanamide

  • Molecular FormulaC18H28N2O4
  • Average mass336.426 Da
  • Monoisotopic mass336.204895 Da
  • ChemSpider ID1876157

More details:

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

N-[2,5-Diethoxy-4-(4-morpholinyl)phenyl]-2-methylpropanamid [German] [ACD/IUPAC Name]
N-[2,5-Diethoxy-4-(4-morpholinyl)phenyl]-2-methylpropanamide [ACD/IUPAC Name]
N-[2,5-Diéthoxy-4-(4-morpholinyl)phényl]-2-méthylpropanamide [French] [ACD/IUPAC Name]
Propanamide, N-[2,5-diethoxy-4-(4-morpholinyl)phenyl]-2-methyl- [ACD/Index Name]

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

ZINC03398702 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 531.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 275.1±30.1 °C
Index of Refraction: 1.540
Molar Refractivity: 94.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 3.73
ACD/KOC (pH 5.5): 43.60
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 40.57
ACD/KOC (pH 7.4): 473.73
Polar Surface Area: 60 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 300.2±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-009  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  69.39
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.303 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.31E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.761E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -12.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5087
   Biowin2 (Non-Linear Model)     :   0.4420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0218  (months      )
   Biowin4 (Primary Survey Model) :   3.4243  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2901
   Biowin6 (MITI Non-Linear Model):   0.0705
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8109
 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):  1.48E-005 Pa (1.11E-007 mm Hg)
  Log Koa (Koawin est  ): 14.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.88 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.6816 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.585 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.911 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  242.1
      Log Koc:  2.384 

 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 = 1.132 (BCF = 13.57)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.469E+011  hours   (6.121E+009 days)
    Half-Life from Model Lake : 1.603E+012  hours   (6.678E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       5.12e-007       0.886        1000       
   Water     16.2            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 2.26e+003 hr

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