ChemSpider 2D Image | MFCD03939366 | C18H28O2

MFCD03939366

  • Molecular FormulaC18H28O2
  • Average mass276.414 Da
  • Monoisotopic mass276.208923 Da
  • ChemSpider ID97561

More details:






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

[2-(Diethoxymethyl)-1-hepten-1-yl]benzene [ACD/IUPAC Name]
[2-(Diéthoxyméthyl)-1-heptén-1-yl]benzène [French] [ACD/IUPAC Name]
[2-(Diethoxymethyl)-1-hepten-1-yl]benzol [German] [ACD/IUPAC Name]
[2-(Diethoxymethyl)hept-1-en-1-yl]benzene
262-413-4 [EINECS]
60763-41-9 [RN]
Benzene, [2-(diethoxymethyl)-1-hepten-1-yl]- [ACD/Index Name]
MFCD03939366
α-PENTYLCINNAMALDEHYDE DIETHYL ACETAL
(2-(Diethoxymethyl)-1-heptenyl)benzene
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 371.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 127.0±27.4 °C
Index of Refraction: 1.509
Molar Refractivity: 87.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.43
ACD/LogD (pH 5.5): 5.67
ACD/BCF (pH 5.5): 12002.16
ACD/KOC (pH 5.5): 28941.60
ACD/LogD (pH 7.4): 5.67
ACD/BCF (pH 7.4): 12002.16
ACD/KOC (pH 7.4): 28941.60
Polar Surface Area: 18 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 291.9±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000191 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):  0.2275
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6784 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.324E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -2.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1577
   Biowin2 (Non-Linear Model)     :   0.0158
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8913  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1871
   Biowin6 (MITI Non-Linear Model):   0.0756
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5773
 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):  0.0255 Pa (0.000191 mm Hg)
  Log Koa (Koawin est  ): 8.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  0.000118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00424 
       Mackay model           :  0.00934 
       Octanol/air (Koa) model:  0.00935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.4714 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.131 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): 0.00679 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2052
      Log Koc:  3.312 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.689 (BCF = 4891)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      39.87  hours   (1.661 days)
    Half-Life from Model Lake :      574.4  hours   (23.93 days)

 Removal In Wastewater Treatment:
    Total removal:              90.35  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.54  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0172          0.273        1000       
   Water     10.1            360          1000       
   Soil      43.8            720          1000       
   Sediment  46.1            3.24e+003    0          
     Persistence Time: 791 hr




                    

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