ChemSpider 2D Image | Dimorpholamine | C20H38N4O4

Dimorpholamine

  • Molecular FormulaC20H38N4O4
  • Average mass398.540 Da
  • Monoisotopic mass398.289307 Da
  • ChemSpider ID2981

More details:

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

119-48-2 [RN]
204-328-7 [EINECS]
Dimorpholamine [JAN] [JP15]
N,N'-1,2-Ethandiylbis(N-butyl-4-morpholincarboxamid) [German] [ACD/IUPAC Name]
N,N'-1,2-Ethanediylbis(N-butyl-4-morpholinecarboxamide) [ACD/IUPAC Name]
N,N'-1,2-Éthanediylbis(N-butyl-4-morpholinecarboxamide) [French] [ACD/IUPAC Name]
N,N'-1,2-Ethanediylbis[N-butyl-4-morpholinecarboxamide]
N,N'-Dibutyl-N,N'-dicarboxymorpholideethylenediamine
N,N'-Ethane-1,2-diylbis(N-butylmorpholine-4-carboxamide)
N-BUTYL-N-{2-[BUTYL(MORPHOLINE-4-CARBONYL)AMINO]ETHYL}MORPHOLINE-4-CARBOXAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8YL4JT0L91 [DBID]
TH 1064 [DBID]
1064 TH [DBID]
BRN 0052277 [DBID]
D01607 [DBID]
UNII:8YL4JT0L91 [DBID]
UNII-8YL4JT0L91 [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: 571.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 299.3±30.1 °C
Index of Refraction: 1.516
Molar Refractivity: 108.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.40
ACD/KOC (pH 5.5): 508.72
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.40
ACD/KOC (pH 7.4): 508.72
Polar Surface Area: 66 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 357.6±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-008  (Modified Grain method)
    MP  (exp database):  41.5 deg C
    BP  (exp database):  229 @ 0.4 mm Hg deg C
    Subcooled liquid VP: 5.47E-008 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):  188.1
       log Kow used: 1.43 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5e+005 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2928.6 mg/L
    Wat Sol (Exper. database match) =  500000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.082E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -20.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0799
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8978  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7914  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0834
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2252
 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):  7.29E-006 Pa (5.47E-008 mm Hg)
  Log Koa (Koawin est  ): 21.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.411 
       Octanol/air (Koa) model:  7.69E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.9418 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  334.5
      Log Koc:  2.524 

 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 = 0.401 (BCF = 2.516)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.566E+018  hours   (2.319E+017 days)
    Half-Life from Model Lake : 6.072E+019  hours   (2.53E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       6.3e-015        2.33         1000       
   Water     30              360          1000       
   Soil      69.9            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 645 hr

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