ChemSpider 2D Image | (2Z)-2-Cyano-3-phenylacrylic acid | C10H7NO2

(2Z)-2-Cyano-3-phenylacrylic acid

  • Molecular FormulaC10H7NO2
  • Average mass173.168 Da
  • Monoisotopic mass173.047684 Da
  • ChemSpider ID612161
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-2-Cyan-3-phenylacrylsäure [German] [ACD/IUPAC Name]
(2Z)-2-Cyano-3-phenylacrylic acid [ACD/IUPAC Name]
2-Propenoic acid, 2-cyano-3-phenyl-, (2Z)- [ACD/Index Name]
Acide (2Z)-2-cyano-3-phénylacrylique [French] [ACD/IUPAC Name]
α-Cyano-β-phenylacrylic acid
(2Z)-2-CYANO-3-PHENYLPROP-2-ENOIC ACID
1011-92-3 [RN]
148238-25-9 [RN]
2-CYANO-3-PHENYL-2-PROPENOIC ACID
2-Cyano-3-phenyl-acrylic acid
More...

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

AIDS018374 [DBID]
AIDS-018374 [DBID]
NSC298 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 337.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 158.1±24.6 °C
    Index of Refraction: 1.633
    Molar Refractivity: 48.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.06
    ACD/LogD (pH 5.5): -1.87
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.90
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 61 Å2
    Polarizability: 19.1±0.5 10-24cm3
    Surface Tension: 60.9±3.0 dyne/cm
    Molar Volume: 134.7±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) =  2.27
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  350.71  (Adapted Stein & Brown method)
        Melting Pt (deg C):  114.84  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.65E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000127 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):  924.5
           log Kow used: 2.27 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6459.6 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 :   2.88E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.067E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.27  (KowWin est)
      Log Kaw used:  -8.929  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.199
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1729
       Biowin2 (Non-Linear Model)     :   0.9995
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.1207  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9232  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4970
       Biowin6 (MITI Non-Linear Model):   0.3832
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6904
     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):  0.0169 Pa (0.000127 mm Hg)
      Log Koa (Koawin est  ): 11.199
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000177 
           Octanol/air (Koa) model:  0.0388 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00636 
           Mackay model           :  0.014 
           Octanol/air (Koa) model:  0.756 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   7.2196 E-12 cm3/molecule-sec
          Half-Life =     1.482 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    17.778 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
          Half-Life =    10.914 Days (at 7E11 mol/cm3)
       Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  29.24
          Log Koc:  1.466 
    
     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: 2.27 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.675E+007  hours   (1.115E+006 days)
        Half-Life from Model Lake : 2.918E+008  hours   (1.216E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.59  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.49  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       0.000537        31.3         1000       
       Water     20.2            360          1000       
       Soil      79.7            720          1000       
       Sediment  0.0997          3.24e+003    0          
         Persistence Time: 736 hr
    
    
    
    
                        

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