ChemSpider 2D Image | (2E)-3-[4-(2,2-Dicyanovinyl)phenyl]acrylic acid | C13H8N2O2

(2E)-3-[4-(2,2-Dicyanovinyl)phenyl]acrylic acid

  • Molecular FormulaC13H8N2O2
  • Average mass224.215 Da
  • Monoisotopic mass224.058578 Da
  • ChemSpider ID4485945

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[4-(2,2-dicyanoethenyl)phenyl]prop-2-enoic acid
(2E)-3-[4-(2,2-Dicyanovinyl)phenyl]acrylic acid [ACD/IUPAC Name]
(2E)-3-[4-(2,2-Dicyanvinyl)phenyl]acrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-[4-(2,2-dicyanoethenyl)phenyl]-, (2E)- [ACD/Index Name]
Acide (2E)-3-[4-(2,2-dicyanovinyl)phényl]acrylique [French] [ACD/IUPAC Name]
((4-(1-Carboxyethen-2-yl)phenyl)methylene)propanedinitrile
(4-(1-Carboxyethen-2-yl)benzylidene)malononitrile
122520-73-4 [RN]
2-Propenoic acid, 3-(4-(2,2-dicyanoethenyl)phenyl)-
3-[4-(2,2-Dicyano-vinyl)-phenyl]-acrylic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 465.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 235.3±27.3 °C
Index of Refraction: 1.680
Molar Refractivity: 63.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.55
ACD/LogD (pH 7.4): -1.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 85 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 69.1±3.0 dyne/cm
Molar Volume: 169.1±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-008  (Modified Grain method)
    Subcooled liquid VP: 1.11E-006 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):  589.4
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6244 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.952E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -11.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.060
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3275
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9035  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7794  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4210
   Biowin6 (MITI Non-Linear Model):   0.1445
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4206
 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):  0.000148 Pa (1.11E-006 mm Hg)
  Log Koa (Koawin est  ): 14.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  28.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.423 
       Mackay model           :  0.619 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2081 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  26.8681 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.302 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.777 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.055250 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.105250 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.086 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.064 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.521 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  304.9
      Log Koc:  2.484 

 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: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.657E+010  hours   (1.107E+009 days)
    Half-Life from Model Lake : 2.898E+011  hours   (1.208E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       1.19e-006       7.54         1000       
   Water     20.9            360          1000       
   Soil      79              720          1000       
   Sediment  0.0925          3.24e+003    0          
     Persistence Time: 729 hr

Click to predict properties on the Chemicalize site


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