ChemSpider 2D Image | 2-cyanocinnamic acid | C10H7NO2

2-cyanocinnamic acid

  • Molecular FormulaC10H7NO2
  • Average mass173.168 Da
  • Monoisotopic mass173.047684 Da
  • ChemSpider ID686522

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(2-Cyanophenyl)acrylic acid [ACD/IUPAC Name]
(2E)-3-(2-cyanophenyl)prop-2-enoic acid
(2E)-3-(2-Cyanphenyl)acrylsäure [German] [ACD/IUPAC Name]
2-cyanocinnamic acid
2-Propenoic acid, 3-(2-cyanophenyl)-, (2E)- [ACD/Index Name]
Acide (2E)-3-(2-cyanophényl)acrylique [French] [ACD/IUPAC Name]
(2Z)-3-(2-cyanophenyl)prop-2-enoic acid
(E)-3-(2-cyanophenyl)acrylic acid
(E)-3-(2-Cyano-phenyl)-acrylic acid
(E)-3-(2-cyanophenyl)prop-2-enoic acid
More...

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

NSC100172 [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: 383.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 186.0±23.2 °C
Index of Refraction: 1.597
Molar Refractivity: 46.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.14
ACD/LogD (pH 7.4): -1.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 61 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 59.5±5.0 dyne/cm
Molar Volume: 137.3±5.0 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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-005  (Modified Grain method)
    Subcooled liquid VP: 0.0002 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):  3329
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  298.06 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-010  atm-m3/mole
   Group Method:   1.69E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.903E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -8.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0448
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0987  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9183  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4950
   Biowin6 (MITI Non-Linear Model):   0.3618
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4941
 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):  0.0267 Pa (0.0002 mm Hg)
  Log Koa (Koawin est  ): 9.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000112 
       Octanol/air (Koa) model:  0.002 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00405 
       Mackay model           :  0.00892 
       Octanol/air (Koa) model:  0.138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5837 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  23.2437 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    6.236 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.522 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00648 (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: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.559E+007  hours   (1.9E+006 days)
    Half-Life from Model Lake : 4.973E+008  hours   (2.072E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.000348        8.45         1000       
   Water     27.5            360          1000       
   Soil      72.4            720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 665 hr

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