ChemSpider 2D Image | 2-Methyl-1-phenyl-2-propanyl (2E)-2-butenoate | C14H18O2

2-Methyl-1-phenyl-2-propanyl (2E)-2-butenoate

  • Molecular FormulaC14H18O2
  • Average mass218.292 Da
  • Monoisotopic mass218.130676 Da
  • ChemSpider ID17333946
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Buténoate de 2-méthyl-1-phényl-2-propanyle [French] [ACD/IUPAC Name]
(2-Methyl-1-phenylpropan-2-yl) (E)-but-2-enoate [ACD/IUPAC Name]
2-Butenoic acid, 1,1-dimethyl-2-phenylethyl ester, (2E)- [ACD/Index Name]
2-Methyl-1-phenyl-2-propanyl (2E)-2-butenoate [ACD/IUPAC Name]
2-Methyl-1-phenyl-2-propanyl-(2E)-2-butenoat [German] [ACD/IUPAC Name]
2-Methyl-1-phenylpropan-2-yl (2E)-but-2-enoate [ACD/IUPAC Name]
2U1VOX1&1&1R &&E Form [WLN]
93762-34-6 [RN]
Dimethylbenzyl carbinyl crotonate
(1,1-dimethyl-2-phenyl-ethyl) (E)-but-2-enoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HA5X7B2LLJ [DBID]
UNII:HA5X7B2LLJ [DBID]
UNII-HA5X7B2LLJ [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 311.8±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 163.8±13.2 °C
Index of Refraction: 1.511
Molar Refractivity: 65.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 705.18
ACD/KOC (pH 5.5): 3805.52
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 705.18
ACD/KOC (pH 7.4): 3805.52
Polar Surface Area: 26 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 218.4±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00205  (Modified Grain method)
    Subcooled liquid VP: 0.00334 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):  8.917
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-005  atm-m3/mole
   Group Method:   2.74E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.604E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -2.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8166
   Biowin2 (Non-Linear Model)     :   0.9904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5920  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5447  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4731
   Biowin6 (MITI Non-Linear Model):   0.4159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0928
 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):  0.445 Pa (0.00334 mm Hg)
  Log Koa (Koawin est  ): 7.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74E-006 
       Octanol/air (Koa) model:  3.56E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000243 
       Mackay model           :  0.000539 
       Octanol/air (Koa) model:  0.000284 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2044 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  28.8644 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.898 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.447 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000391 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2089
      Log Koc:  3.320 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.371E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.516  years  
  Kb Half-Life at pH 7:      65.162  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.542 (BCF = 348.3)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      317.2  hours   (13.22 days)
    Half-Life from Model Lake :       3584  hours   (149.4 days)

 Removal In Wastewater Treatment:
    Total removal:              40.53  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.04  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.311           8.15         1000       
   Water     16.3            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  6.26            8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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