ChemSpider 2D Image | (2Z)-3-Cyano-3-(3-hydroxyphenyl)acrylic acid | C10H7NO3

(2Z)-3-Cyano-3-(3-hydroxyphenyl)acrylic acid

  • Molecular FormulaC10H7NO3
  • Average mass189.167 Da
  • Monoisotopic mass189.042587 Da
  • ChemSpider ID4942806

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-Cyan-3-(3-hydroxyphenyl)acrylsäure [German] [ACD/IUPAC Name]
(2Z)-3-Cyano-3-(3-hydroxyphenyl)acrylic acid [ACD/IUPAC Name]
2-Propenoic acid, 3-cyano-3-(3-hydroxyphenyl)-, (2Z)- [ACD/Index Name]
Acide (2Z)-3-cyano-3-(3-hydroxyphényl)acrylique [French] [ACD/IUPAC Name]
54673-07-3 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 411.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 202.5±28.7 °C
Index of Refraction: 1.632
Molar Refractivity: 48.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): -1.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 81 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 70.0±3.0 dyne/cm
Molar Volume: 136.7±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) =  0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-007  (Modified Grain method)
    Subcooled liquid VP: 4.2E-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):  6.833e+004
       log Kow used: 0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0058e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.544E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -12.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1530
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1197  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9349  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5055
   Biowin6 (MITI Non-Linear Model):   0.3614
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6483
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00056 Pa (4.2E-006 mm Hg)
  Log Koa (Koawin est  ): 13.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00536 
       Octanol/air (Koa) model:  9.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.162 
       Mackay model           :  0.3 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8593 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.482 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.36
      Log Koc:  1.675 

 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: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.684E+011  hours   (1.118E+010 days)
    Half-Life from Model Lake : 2.928E+012  hours   (1.22E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       8.46e-008       6.78         1000       
   Water     36.7            360          1000       
   Soil      63.2            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 594 hr

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