ChemSpider 2D Image | (2E)-2-Cyano-3-(dimethylamino)-2-butenamide | C7H11N3O

(2E)-2-Cyano-3-(dimethylamino)-2-butenamide

  • Molecular FormulaC7H11N3O
  • Average mass153.182 Da
  • Monoisotopic mass153.090210 Da
  • ChemSpider ID2047844
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Cyan-3-(dimethylamino)-2-butenamid [German] [ACD/IUPAC Name]
(2E)-2-Cyano-3-(dimethylamino)-2-butenamide [ACD/IUPAC Name]
(2E)-2-Cyano-3-(diméthylamino)-2-buténamide [French] [ACD/IUPAC Name]
120650-90-0 [RN]
2-Butenamide, 2-cyano-3-(dimethylamino)-, (2E)- [ACD/Index Name]
2-Butenamide, 2-cyano-3-(dimethylamino)-, (E)-
(2E)-2-CYANO-3-(DIMETHYLAMINO)BUT-2-ENAMIDE
(2E)-3-(dimethylamino)-2-cyanobut-2-enamide
(E)-2-cyano-3-(dimethylamino)but-2-enamide
2-Cyano-3-(dimethylamino)-2-butenamide [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00167338 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 435.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 217.0±28.7 °C
Index of Refraction: 1.509
Molar Refractivity: 41.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.15
ACD/LogD (pH 5.5): 0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.51
ACD/LogD (pH 7.4): 0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.52
Polar Surface Area: 70 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 138.7±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) =  -0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00025 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):  9897
       log Kow used: -0.82 (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 :   2.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.128E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.82  (KowWin est)
  Log Kaw used:  -12.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9865
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4693  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3711
   Biowin6 (MITI Non-Linear Model):   0.1739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0454
 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):  0.0333 Pa (0.00025 mm Hg)
  Log Koa (Koawin est  ): 11.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E-005 
       Octanol/air (Koa) model:  0.0425 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00324 
       Mackay model           :  0.00715 
       Octanol/air (Koa) model:  0.773 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.3616 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.726 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): 0.00519 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.83
      Log Koc:  1.377 

 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: -0.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.386E+010  hours   (1.411E+009 days)
    Half-Life from Model Lake : 3.694E+011  hours   (1.539E+010 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       3.01e-007       3.43         1000       
   Water     46.4            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr




                    

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