ChemSpider 2D Image | N,N'-(Methylenedi-4,1-phenylene)bis[2-(4-morpholinyl)acetamide] | C25H32N4O4

N,N'-(Methylenedi-4,1-phenylene)bis[2-(4-morpholinyl)acetamide]

  • Molecular FormulaC25H32N4O4
  • Average mass452.546 Da
  • Monoisotopic mass452.242371 Da
  • ChemSpider ID895212

More details:

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

4-Morpholineacetamide, N,N'-(methylenedi-4,1-phenylene)bis- [ACD/Index Name]
N,N'-(Methylendi-4,1-phenylen)bis[2-(4-morpholinyl)acetamid] [German] [ACD/IUPAC Name]
N,N'-(Methylenedi-4,1-phenylene)bis[2-(4-morpholinyl)acetamide] [ACD/IUPAC Name]
N,N'-(Méthylènedi-4,1-phénylène)bis[2-(4-morpholinyl)acétamide] [French] [ACD/IUPAC Name]
N1-(4-{4-[(2-morpholinoacetyl)amino]benzyl}phenyl)-2-morpholinoacetamide
2-(morpholin-4-yl)-N-[4-({4-[2-(morpholin-4-yl)acetamido]phenyl}methyl)phenyl]acetamide
2-morpholin-4-yl-N-(4-{[4-(2-morpholin-4-ylacetylamino)phenyl]methyl}phenyl)ac etamide
2-MORPHOLINO-N-(4-(4-((2-MORPHOLINOACETYL)AMINO)BENZYL)PHENYL)ACETAMIDE
2-morpholino-N-(4-{4-[(2-morpholinoacetyl)amino]benzyl}phenyl)acetamide
306732-42-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AA-768/32245029 [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: 707.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 103.5±3.0 kJ/mol
    Flash Point: 381.6±32.9 °C
    Index of Refraction: 1.617
    Molar Refractivity: 127.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.26
    ACD/LogD (pH 5.5): 1.84
    ACD/BCF (pH 5.5): 13.92
    ACD/KOC (pH 5.5): 212.30
    ACD/LogD (pH 7.4): 1.96
    ACD/BCF (pH 7.4): 18.16
    ACD/KOC (pH 7.4): 276.93
    Polar Surface Area: 83 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 364.2±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) =  0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-016  (Modified Grain method)
    Subcooled liquid VP: 3.58E-013 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):  386.4
       log Kow used: 0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35231 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.669E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -18.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0982
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4889  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9417  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2810
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.7572
 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):  4.77E-011 Pa (3.58E-013 mm Hg)
  Log Koa (Koawin est  ): 19.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.28E+004 
       Octanol/air (Koa) model:  6.12E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 325.8558 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.633 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3388
      Log Koc:  3.530 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.714E+017  hours   (1.131E+016 days)
    Half-Life from Model Lake :  2.96E+018  hours   (1.233E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.21e-007       0.788        1000       
   Water     50.5            4.32e+003    1000       
   Soil      49.4            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.6e+003 hr

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