ChemSpider 2D Image | MFCD01071718 | C21H26N2O3

MFCD01071718

  • Molecular FormulaC21H26N2O3
  • Average mass354.443 Da
  • Monoisotopic mass354.194336 Da
  • ChemSpider ID855585

More details:

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

Acetamide, N-[4-(4-morpholinyl)phenyl]-2-(4-propylphenoxy)- [ACD/Index Name]
MFCD01071718
N-(4-(4-MORPHOLINYL)PHENYL)-2-(4-PROPYLPHENOXY)ACETAMIDE
N-[4-(4-Morpholinyl)phenyl]-2-(4-propylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[4-(4-Morpholinyl)phenyl]-2-(4-propylphenoxy)acetamide [ACD/IUPAC Name]
N-[4-(4-Morpholinyl)phényl]-2-(4-propylphénoxy)acétamide [French] [ACD/IUPAC Name]
N-[4-(morpholin-4-yl)phenyl]-2-(4-propylphenoxy)acetamide
N-(4-morpholin-4-ylphenyl)-2-(4-propylphenoxy)acetamide
N-(4-Morpholin-4-yl-phenyl)-2-(4-propyl-phenoxy)-acetamide

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

BAS 00685185 [DBID]
BIM-0029378.P001 [DBID]
CBMicro_029386 [DBID]
EU-0069161 [DBID]
ZINC00636770 [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: 593.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 312.7±30.1 °C
Index of Refraction: 1.592
Molar Refractivity: 102.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 100.95
ACD/KOC (pH 5.5): 690.02
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 299.24
ACD/KOC (pH 7.4): 2045.45
Polar Surface Area: 51 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 303.5±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-011  (Modified Grain method)
    Subcooled liquid VP: 8.44E-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):  1.668
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7889 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.840E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -11.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4229
   Biowin2 (Non-Linear Model)     :   0.1034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9652  (months      )
   Biowin4 (Primary Survey Model) :   3.2526  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0843
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2788
 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):  1.13E-006 Pa (8.44E-009 mm Hg)
  Log Koa (Koawin est  ): 15.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67 
       Octanol/air (Koa) model:  2.11E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.4212 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4511
      Log Koc:  3.654 

 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 = 2.495 (BCF = 312.3)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.749E+010  hours   (1.145E+009 days)
    Half-Life from Model Lake : 2.999E+011  hours   (1.249E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       2.86e-005       1.39         1000       
   Water     8.29            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.58            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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