ChemSpider 2D Image | MFCD00026207 | C16H22O2

MFCD00026207

  • Molecular FormulaC16H22O2
  • Average mass246.345 Da
  • Monoisotopic mass246.161987 Da
  • ChemSpider ID506116

More details:






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

1-Heptanol, 2-(phenylmethylene)-, acetate [ACD/Index Name]
231-339-4 [EINECS]
2-Benzylideneheptyl acetate [ACD/IUPAC Name]
2-Benzylidenheptyl-acetat [German] [ACD/IUPAC Name]
7493-78-9 [RN]
Acétate de 2-benzylidèneheptyle [French] [ACD/IUPAC Name]
MFCD00026207
2-(phenylmethylene)heptyl acetate
https://mcule.com/MCULE-2821351801
UNII-VMT186NL85
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 353.9±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 128.3±20.4 °C
Index of Refraction: 1.523
Molar Refractivity: 76.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6700.62
ACD/KOC (pH 5.5): 19068.85
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6700.62
ACD/KOC (pH 7.4): 19068.85
Polar Surface Area: 26 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 249.2±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00023  (Modified Grain method)
    Subcooled liquid VP: 0.000431 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):  0.6559
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.87178 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-005  atm-m3/mole
   Group Method:   1.99E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.137E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -2.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0410
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1153  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9952  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6182
   Biowin6 (MITI Non-Linear Model):   0.6627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3285
 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):  0.0575 Pa (0.000431 mm Hg)
  Log Koa (Koawin est  ): 8.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E-005 
       Octanol/air (Koa) model:  2.74E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00188 
       Mackay model           :  0.00416 
       Octanol/air (Koa) model:  0.00219 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.5607 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.343 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): 0.00302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8931
      Log Koc:  3.951 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.467E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.141  days   
  Kb Half-Life at pH 7:     231.410  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.427 (BCF = 2673)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      47.78  hours   (1.991 days)
    Half-Life from Model Lake :      652.8  hours   (27.2 days)

 Removal In Wastewater Treatment:
    Total removal:              86.27  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.44  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       0.0211          0.278        1000       
   Water     13.9            360          1000       
   Soil      52.6            720          1000       
   Sediment  33.5            3.24e+003    0          
     Persistence Time: 658 hr




                    

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