ChemSpider 2D Image | 3,7-Dimethyl-2,6-octadien-1-yl 3-phenylacrylate | C19H24O2

3,7-Dimethyl-2,6-octadien-1-yl 3-phenylacrylate

  • Molecular FormulaC19H24O2
  • Average mass284.393 Da
  • Monoisotopic mass284.177643 Da
  • ChemSpider ID2802930

More details:






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

2-Propenoic acid, 3-phenyl-, 3,7-dimethyl-2,6-octadien-1-yl ester [ACD/Index Name]
3,7-Dimethyl-2,6-octadien-1-yl 3-phenylacrylate [ACD/IUPAC Name]
3,7-Dimethyl-2,6-octadien-1-yl-3-phenylacrylat [German] [ACD/IUPAC Name]
3-Phénylacrylate de 3,7-diméthyl-2,6-octadién-1-yle [French] [ACD/IUPAC Name]
71605-84-0 [RN]

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

KBio3_002139 [DBID]
KBioGR_002549 [DBID]
SPBio_002129 [DBID]
Spectrum2_001975 [DBID]
Spectrum3_001140 [DBID]
Spectrum4_001991 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 407.7±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 228.8±14.0 °C
Index of Refraction: 1.543
Molar Refractivity: 90.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5816.27
ACD/KOC (pH 5.5): 17231.57
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5816.27
ACD/KOC (pH 7.4): 17231.57
Polar Surface Area: 26 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 285.8±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) =  6.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-005  (Modified Grain method)
    Subcooled liquid VP: 4.94E-005 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):  0.04605
       log Kow used: 6.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-005  atm-m3/mole
   Group Method:   2.50E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.601E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.46  (KowWin est)
  Log Kaw used:  -2.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9144
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7329  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6713  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4251
   Biowin6 (MITI Non-Linear Model):   0.2356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2941
 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):  0.00659 Pa (4.94E-005 mm Hg)
  Log Koa (Koawin est  ): 9.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000455 
       Octanol/air (Koa) model:  0.000303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0162 
       Mackay model           :  0.0352 
       Octanol/air (Koa) model:  0.0236 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.5732 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 202.2332 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.643 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.635 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    87.050003 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    88.099998 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.316 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.312 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0257 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.697E+004
      Log Koc:  4.672 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.250E-002  L/mol-sec
  Kb Half-Life at pH 8:     246.821  days   
  Kb Half-Life at pH 7:       6.758  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.274 (BCF = 1.878e+004)
       log Kow used: 6.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      396.7  hours   (16.53 days)
    Half-Life from Model Lake :       4469  hours   (186.2 days)

 Removal In Wastewater Treatment:
    Total removal:              93.38  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.60  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       0.00434         0.254        1000       
   Water     2.74            900          1000       
   Soil      30.9            1.8e+003     1000       
   Sediment  66.4            8.1e+003     0          
     Persistence Time: 2.81e+003 hr




                    

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