ChemSpider 2D Image | (2Z)-2-Cyano-3-(dimethylamino)-N-[3-(4-morpholinyl)propyl]-2-butenamide | C14H24N4O2

(2Z)-2-Cyano-3-(dimethylamino)-N-[3-(4-morpholinyl)propyl]-2-butenamide

  • Molecular FormulaC14H24N4O2
  • Average mass280.366 Da
  • Monoisotopic mass280.189911 Da
  • ChemSpider ID573921
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-2-Cyan-3-(dimethylamino)-N-[3-(4-morpholinyl)propyl]-2-butenamid [German] [ACD/IUPAC Name]
(2Z)-2-Cyano-3-(dimethylamino)-N-[3-(4-morpholinyl)propyl]-2-butenamide [ACD/IUPAC Name]
(2Z)-2-Cyano-3-(diméthylamino)-N-[3-(4-morpholinyl)propyl]-2-buténamide [French] [ACD/IUPAC Name]
(2Z)-2-cyano-3-(dimethylamino)-N-[3-(morpholin-4-yl)propyl]but-2-enamide
2-Butenamide, 2-cyano-3-(dimethylamino)-N-[3-(4-morpholinyl)propyl]-, (2Z)- [ACD/Index Name]
(Z)-2-cyano-3-(dimethylamino)-N-(3-morpholin-4-ylpropyl)but-2-enamide
1164533-01-0 [RN]
2-Cyano-3-dimethylamino-but-2-enoic acid (3-morpholin-4-yl-propyl)-amide
Benzoic acid, 4-(aminomethyl)- (9CI)

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

MLS000039178 [DBID]
SMR000040996 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 550.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 287.0±30.1 °C
Index of Refraction: 1.509
Molar Refractivity: 77.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.11
ACD/LogD (pH 5.5): -1.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.11
Polar Surface Area: 69 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 258.0±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) =  -0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63E-009  (Modified Grain method)
    Subcooled liquid VP: 4.15E-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):  1270
       log Kow used: -0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.216E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.56  (KowWin est)
  Log Kaw used:  -16.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3733
   Biowin2 (Non-Linear Model)     :   0.1806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9247  (months      )
   Biowin4 (Primary Survey Model) :   2.9977  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1365
   Biowin6 (MITI Non-Linear Model):   0.0190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7796
 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):  5.53E-005 Pa (4.15E-007 mm Hg)
  Log Koa (Koawin est  ): 16.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0542 
       Octanol/air (Koa) model:  5.89E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.662 
       Mackay model           :  0.813 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.4879 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec
      Half-Life =    20.149 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.737 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  109.2
      Log Koc:  2.038 

 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: -0.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.489E+015  hours   (1.454E+014 days)
    Half-Life from Model Lake : 3.806E+016  hours   (1.586E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.21e-011       1.09         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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