ChemSpider 2D Image | Butyl (2E)-2-cyano-3-(4-hydroxyphenyl)acrylate | C14H15NO3

Butyl (2E)-2-cyano-3-(4-hydroxyphenyl)acrylate

  • Molecular FormulaC14H15NO3
  • Average mass245.274 Da
  • Monoisotopic mass245.105194 Da
  • ChemSpider ID6613788

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Cyano-3-(4-hydroxyphényl)acrylate de butyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 2-cyano-3-(4-hydroxyphenyl)-, butyl ester, (2E)- [ACD/Index Name]
Butyl (2E)-2-cyano-3-(4-hydroxyphenyl)acrylate [ACD/IUPAC Name]
Butyl-(2E)-2-cyan-3-(4-hydroxyphenyl)acrylat [German] [ACD/IUPAC Name]

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

ZINC07208205 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 404.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 198.3±25.9 °C
Index of Refraction: 1.575
Molar Refractivity: 68.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 134.78
ACD/KOC (pH 5.5): 1164.04
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 132.30
ACD/KOC (pH 7.4): 1142.59
Polar Surface Area: 70 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 208.0±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-007  (Modified Grain method)
    Subcooled liquid VP: 3.78E-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):  48.36
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3925.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.002E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -10.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3362
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0697  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9664  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6498
   Biowin6 (MITI Non-Linear Model):   0.6059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3141
 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):  0.000504 Pa (3.78E-006 mm Hg)
  Log Koa (Koawin est  ): 13.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00595 
       Octanol/air (Koa) model:  9.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.177 
       Mackay model           :  0.323 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9065 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.138 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): 0.25 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1590
      Log Koc:  3.201 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.658E-003  L/mol-sec
  Kb Half-Life at pH 8:      13.243  years  
  Kb Half-Life at pH 7:     132.432  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.032 (BCF = 107.8)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.075E+008  hours   (1.698E+007 days)
    Half-Life from Model Lake : 4.446E+009  hours   (1.852E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       4.87e-005       6.13         1000       
   Water     16.1            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.791           3.24e+003    0          
     Persistence Time: 786 hr

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