ChemSpider 2D Image | 2-(cyclopropylcarbonyl)-3-(2-pyridylamino)acrylonitrile | C12H11N3O

2-(cyclopropylcarbonyl)-3-(2-pyridylamino)acrylonitrile

  • Molecular FormulaC12H11N3O
  • Average mass213.235 Da
  • Monoisotopic mass213.090210 Da
  • ChemSpider ID2097353

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(Cyclopropylcarbonyl)-3-(2-pyridinylamino)acrylonitril [German] [ACD/IUPAC Name]
(2E)-2-(Cyclopropylcarbonyl)-3-(2-pyridinylamino)acrylonitrile [ACD/IUPAC Name]
(2E)-2-(Cyclopropylcarbonyl)-3-(2-pyridinylamino)acrylonitrile [French] [ACD/IUPAC Name]
2-(cyclopropylcarbonyl)-3-(2-pyridylamino)acrylonitrile
Cyclopropanepropanenitrile, β-oxo-α-[(2-pyridinylamino)methylene]-, (αE)- [ACD/Index Name]

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

NCGC00014882 [DBID]
NSC-379553 [DBID]
ZINC00094738 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 405.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 199.0±28.7 °C
Index of Refraction: 1.657
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.26
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.51
ACD/KOC (pH 5.5): 117.91
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.52
ACD/KOC (pH 7.4): 118.20
Polar Surface Area: 66 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 74.9±3.0 dyne/cm
Molar Volume: 161.4±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-006  (Modified Grain method)
    Subcooled liquid VP: 5.35E-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):  100.9
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8055e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.346E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -12.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5715
   Biowin2 (Non-Linear Model)     :   0.6517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2740  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3255  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1669
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1516
 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):  0.00713 Pa (5.35E-005 mm Hg)
  Log Koa (Koawin est  ): 15.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000421 
       Octanol/air (Koa) model:  429 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.015 
       Mackay model           :  0.0325 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8261 E-12 cm3/molecule-sec
      Half-Life =     0.676 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.110 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec
      Half-Life =   130.971 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.24
      Log Koc:  1.904 

 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 = 1.377 (BCF = 23.83)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  7.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.216E+011  hours   (5.067E+009 days)
    Half-Life from Model Lake : 1.327E+012  hours   (5.528E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       5.7e-008        16.1         1000       
   Water     14.4            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.173           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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