ChemSpider 2D Image | 3,7-Dimethyl-7-octen-1-yl benzoate | C17H24O2

3,7-Dimethyl-7-octen-1-yl benzoate

  • Molecular FormulaC17H24O2
  • Average mass260.371 Da
  • Monoisotopic mass260.177643 Da
  • ChemSpider ID100463

More details:






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

10486-12-1 [RN]
234-001-4 [EINECS]
3,7-Dimethyl-7-octen-1-yl benzoate [ACD/IUPAC Name]
3,7-Dimethyl-7-octen-1-yl-benzoat [German] [ACD/IUPAC Name]
3,7-Dimethyloct-7-en-1-yl benzoate
7-Octen-1-ol, 3,7-dimethyl-, 1-benzoate, (-)-
7-Octen-1-ol, 3,7-dimethyl-, benzoate [ACD/Index Name]
7-Octen-1-ol, 3,7-dimethyl-, benzoate, (-)-
Benzoate de 3,7-diméthyl-7-octén-1-yle [French] [ACD/IUPAC Name]
(-)-3,7-dimethyloct-7-enyl benzoate
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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: 355.7±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 161.8±8.2 °C
Index of Refraction: 1.496
Molar Refractivity: 79.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.30
ACD/LogD (pH 5.5): 5.57
ACD/BCF (pH 5.5): 10022.24
ACD/KOC (pH 5.5): 25437.82
ACD/LogD (pH 7.4): 5.57
ACD/BCF (pH 7.4): 10022.24
ACD/KOC (pH 7.4): 25437.82
Polar Surface Area: 26 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 271.2±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000229  (Modified Grain method)
    Subcooled liquid VP: 0.000427 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):  0.1292
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27957 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-004  atm-m3/mole
   Group Method:   1.54E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.072E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -1.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9259
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7860  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5319
   Biowin6 (MITI Non-Linear Model):   0.5497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4069
 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):  0.0569 Pa (0.000427 mm Hg)
  Log Koa (Koawin est  ): 7.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E-005 
       Octanol/air (Koa) model:  1.89E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0019 
       Mackay model           :  0.0042 
       Octanol/air (Koa) model:  0.00151 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.4947 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.054 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00305 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.409E+004
      Log Koc:  4.149 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.993 (BCF = 9833)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.000154 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.781  hours
    Half-Life from Model Lake :      220.2  hours   (9.175 days)

 Removal In Wastewater Treatment:
    Total removal:              92.52  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.63  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.19            3.48         1000       
   Water     6.76            360          1000       
   Soil      37.7            720          1000       
   Sediment  55.4            3.24e+003    0          
     Persistence Time: 920 hr




                    

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