ChemSpider 2D Image | phenethyl 2-methylisocrotonate | C13H16O2

phenethyl 2-methylisocrotonate

  • Molecular FormulaC13H16O2
  • Average mass204.265 Da
  • Monoisotopic mass204.115036 Da
  • ChemSpider ID4938110
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-2-Méthyl-2-buténoate de 2-phényléthyle [French] [ACD/IUPAC Name]
262-902-2 [EINECS]
2-Butenoic acid, 2-methyl-, 2-phenylethyl ester, (2Z)- [ACD/Index Name]
2-Phenylethyl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
2-Phenylethyl (2Z)-2-methylbut-2-enoate
2-Phenylethyl-(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
61692-79-3 [RN]
phenethyl 2-methylisocrotonate
(E)-2-Phenylethyl 2-methyl-2-butenoate
2-Butenoic acid, 2-methyl-, phenethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.0±0.1 g/cm3
Boiling Point: 306.3±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 167.8±13.2 °C
Index of Refraction: 1.513
Molar Refractivity: 60.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 449.63
ACD/KOC (pH 5.5): 2757.51
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 449.63
ACD/KOC (pH 7.4): 2757.51
Polar Surface Area: 26 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 201.7±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00417  (Modified Grain method)
    BP  (exp database):  140 @ 7 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  19.95
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.52 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Methacrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-005  atm-m3/mole
   Group Method:   8.10E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.618E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -3.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0072
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8351  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7183  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4900
   Biowin6 (MITI Non-Linear Model):   0.5119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4205
 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):  0.556 Pa (0.00417 mm Hg)
  Log Koa (Koawin est  ): 6.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.4E-006 
       Octanol/air (Koa) model:  1.92E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000195 
       Mackay model           :  0.000431 
       Octanol/air (Koa) model:  0.000153 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.5190 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.332 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000313 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1453
      Log Koc:  3.162 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.410E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.114  years  
  Kb Half-Life at pH 7:      91.136  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.293 (BCF = 196.2)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      104.8  hours   (4.365 days)
    Half-Life from Model Lake :       1263  hours   (52.61 days)

 Removal In Wastewater Treatment:
    Total removal:              25.60  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.98  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.243           2.39         1000       
   Water     23.6            360          1000       
   Soil      73.7            720          1000       
   Sediment  2.37            3.24e+003    0          
     Persistence Time: 468 hr




                    

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