ChemSpider 2D Image | 3633 | C14H18O2

3633

  • Molecular FormulaC14H18O2
  • Average mass218.292 Da
  • Monoisotopic mass218.130676 Da
  • ChemSpider ID4519184
  • Double-bond stereo - Double-bond stereo


More details:






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

(3Z)-3-Hexen-1-yl phenylacetate [ACD/IUPAC Name]
(3Z)-3-Hexen-1-yl-phenylacetat [German] [ACD/IUPAC Name]
(3Z)-3-Hexenyl phenylacetate
(3Z)-Hex-3-en-1-yl phenylacetate
255-826-6 [EINECS]
3633
3-HEXENYL PHENYLACETATE, (3Z)-
42436-07-7 [RN]
Benzeneacetic acid, (3Z)-3-hexen-1-yl ester [ACD/Index Name]
cis-3-Hexenyl phenylacetate
More...

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

8XZ0MZ4575 [DBID]
BRN 3266406 [DBID]
FEMA No. 3633 [DBID]
UNII:8XZ0MZ4575 [DBID]
UNII-8XZ0MZ4575 [DBID]
W363308_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 309.6±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 119.5±20.4 °C
Index of Refraction: 1.511
Molar Refractivity: 65.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 474.40
ACD/KOC (pH 5.5): 2865.41
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 474.40
ACD/KOC (pH 7.4): 2865.41
Polar Surface Area: 26 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 35.9±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000874  (Modified Grain method)
    Subcooled liquid VP: 0.00152 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):  7.167
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.503E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -2.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1090
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1025  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9672  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5529
   Biowin6 (MITI Non-Linear Model):   0.6250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1608
 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):  0.203 Pa (0.00152 mm Hg)
  Log Koa (Koawin est  ): 6.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-005 
       Octanol/air (Koa) model:  2.44E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000534 
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.000195 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.0119 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  71.6119 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.005 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.792 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2990
      Log Koc:  3.476 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.578E-001  L/mol-sec
  Kb Half-Life at pH 8:      50.837  days   
  Kb Half-Life at pH 7:       1.392  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.627 (BCF = 424.1)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.37  hours
    Half-Life from Model Lake :      324.3  hours   (13.51 days)

 Removal In Wastewater Treatment:
    Total removal:              47.35  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.52  percent
    Total to Air:                1.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.157           1.38         1000       
   Water     20.9            360          1000       
   Soil      73.6            720          1000       
   Sediment  5.36            3.24e+003    0          
     Persistence Time: 469 hr




                    

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