ChemSpider 2D Image | 3-Methylbutyl 3-phenylacrylate | C14H18O2

3-Methylbutyl 3-phenylacrylate

  • Molecular FormulaC14H18O2
  • Average mass218.292 Da
  • Monoisotopic mass218.130676 Da
  • ChemSpider ID56411

More details:






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

2-Propenoic acid, 3-phenyl-, 3-methylbutyl ester [ACD/Index Name]
3-Methylbutyl 3-phenylacrylate [ACD/IUPAC Name]
3-Methylbutyl-3-phenylacrylat [German] [ACD/IUPAC Name]
3-Phénylacrylate de 3-méthylbutyle [French] [ACD/IUPAC Name]
3-methylbutyl 3-phenylprop-2-enoate
3-Methylbutyl cinnamate
7779-65-9 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 313.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 165.2±10.4 °C
Index of Refraction: 1.531
Molar Refractivity: 67.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 803.26
ACD/KOC (pH 5.5): 4177.29
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 803.26
ACD/KOC (pH 7.4): 4177.29
Polar Surface Area: 26 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 216.8±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0021  (Modified Grain method)
    Subcooled liquid VP: 0.00243 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):  8.282
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.342 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-005  atm-m3/mole
   Group Method:   3.70E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.283E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -3.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9459
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8790  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7666  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5089
   Biowin6 (MITI Non-Linear Model):   0.5314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3289
 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):  0.324 Pa (0.00243 mm Hg)
  Log Koa (Koawin est  ): 7.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E-006 
       Octanol/air (Koa) model:  8.28E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000334 
       Mackay model           :  0.00074 
       Octanol/air (Koa) model:  0.000662 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.5451 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  30.2051 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.660 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.249 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): 0.000537 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2506
      Log Koc:  3.399 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.614E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.285  years  
  Kb Half-Life at pH 7:      22.845  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.571 (BCF = 372.3)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      235.3  hours   (9.804 days)
    Half-Life from Model Lake :       2691  hours   (112.1 days)

 Removal In Wastewater Treatment:
    Total removal:              42.67  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.13  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.619           6.87         1000       
   Water     22.9            360          1000       
   Soil      71.5            720          1000       
   Sediment  5.04            3.24e+003    0          
     Persistence Time: 487 hr




                    

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