ChemSpider 2D Image | N-(1-Methyl-2-pyrrolidinylidene)-N'-phenyl-4-morpholinecarboxamidine | C16H22N4O

N-(1-Methyl-2-pyrrolidinylidene)-N'-phenyl-4-morpholinecarboxamidine

  • Molecular FormulaC16H22N4O
  • Average mass286.372 Da
  • Monoisotopic mass286.179352 Da
  • ChemSpider ID4799188
  • Double-bond stereo - Double-bond stereo


More details:






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

4-Morpholinecarboximidamide, N-(1-methyl-2-pyrrolidinylidene)-N'-phenyl- [ACD/Index Name]
4-Morpholinecarboximidamide, N-[(2Z)-1-methyl-2-pyrrolidinylidene]-N'-phenyl- [ACD/Index Name]
75358-37-1 [RN]
N-(1-Methyl-2-pyrrolidinylidene)-N'-phenyl-4-morpholinecarboxamidine
N-[(2Z)-1-Methyl-2-pyrrolidinyliden]-N'-phenyl-4-morpholincarboximidamid [German] [ACD/IUPAC Name]
N-[(2Z)-1-Methyl-2-pyrrolidinylidene]-N'-phenyl-4-morpholinecarboximidamide [ACD/IUPAC Name]
N-[(2Z)-1-Méthyl-2-pyrrolidinylidène]-N'-phényl-4-morpholinecarboximidamide [French] [ACD/IUPAC Name]
linoglirida [Spanish] [INN]
Linogliride [INN]
Linogliride [USAN:INN] [INN] [USAN]
More...

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

McN 3935 [DBID]
McN-3935 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 425.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 211.2±31.5 °C
Index of Refraction: 1.612
Molar Refractivity: 83.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.29
ACD/LogD (pH 5.5): -0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.20
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.86
Polar Surface Area: 40 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 241.3±7.0 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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-006  (Modified Grain method)
    Subcooled liquid VP: 1.55E-005 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):  244.8
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6773e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.678E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -11.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3919
   Biowin2 (Non-Linear Model)     :   0.0637
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5796  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4297  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0412
   Biowin6 (MITI Non-Linear Model):   0.0273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5998
 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):  0.00207 Pa (1.55E-005 mm Hg)
  Log Koa (Koawin est  ): 13.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00145 
       Octanol/air (Koa) model:  6.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0498 
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.8692 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0769 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.273E+004
      Log Koc:  4.105 

 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 = 0.904 (BCF = 8.021)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.436E+009  hours   (3.932E+008 days)
    Half-Life from Model Lake : 1.029E+011  hours   (4.289E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       1.04e-006       1.17         1000       
   Water     21.6            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.0921          8.1e+003     0          
     Persistence Time: 1.46e+003 hr




                    

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