ChemSpider 2D Image | ?-amylcinnamyl isovalerate | C19H28O2

?-amylcinnamyl isovalerate

  • Molecular FormulaC19H28O2
  • Average mass288.424 Da
  • Monoisotopic mass288.208923 Da
  • ChemSpider ID4940527

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-Benzylideneheptyl 3-methylbutanoate [ACD/IUPAC Name]
(2Z)-2-Benzylidenheptyl-3-methylbutanoat [German] [ACD/IUPAC Name]
?-amylcinnamyl isovalerate
3-Méthylbutanoate de (2Z)-2-benzylidèneheptyle [French] [ACD/IUPAC Name]
7493-80-3 [RN]
Butanoic acid, 3-methyl-, (2Z)-2-(phenylmethylene)heptyl ester [ACD/Index Name]
α-Amylcinnamyl-Isovalerate
(2Z)-2-(phenylmethylidene)heptyl 3-methylbutanoate
[(2Z)-2-(phenylmethylene)heptyl] 3-methylbutanoate
[(2Z)-2-(phenylmethylidene)heptyl] 3-methylbutanoate
More...

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

ZR2O0NCP37 [DBID]
FEMA No. 2067 [DBID]
UNII:ZR2O0NCP37 [DBID]
UNII-ZR2O0NCP37 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 393.3±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 123.0±20.4 °C
Index of Refraction: 1.514
Molar Refractivity: 90.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.71
ACD/LogD (pH 5.5): 6.26
ACD/BCF (pH 5.5): 34016.65
ACD/KOC (pH 5.5): 61005.49
ACD/LogD (pH 7.4): 6.26
ACD/BCF (pH 7.4): 34016.65
ACD/KOC (pH 7.4): 61005.49
Polar Surface Area: 26 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 299.1±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) =  6.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-005  (Modified Grain method)
    Subcooled liquid VP: 9.03E-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):  0.02419
       log Kow used: 6.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041888 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-004  atm-m3/mole
   Group Method:   6.74E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.236E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.76  (KowWin est)
  Log Kaw used:  -2.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0209
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0223  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9345  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4921
   Biowin6 (MITI Non-Linear Model):   0.4526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1091
 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):  0.012 Pa (9.03E-005 mm Hg)
  Log Koa (Koawin est  ): 9.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000249 
       Octanol/air (Koa) model:  0.000295 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00892 
       Mackay model           :  0.0195 
       Octanol/air (Koa) model:  0.0231 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.5955 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.302 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.0142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.92E+004
      Log Koc:  4.692 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.834E-002  L/mol-sec
  Kb Half-Life at pH 8:     165.952  days   
  Kb Half-Life at pH 7:       4.544  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.505 (BCF = 3.198e+004)
       log Kow used: 6.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      16.49  hours
    Half-Life from Model Lake :      322.2  hours   (13.43 days)

 Removal In Wastewater Treatment:
    Total removal:              93.71  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.92  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0118          0.277        1000       
   Water     4.52            360          1000       
   Soil      30.1            720          1000       
   Sediment  65.3            3.24e+003    0          
     Persistence Time: 1.15e+003 hr

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