ChemSpider 2D Image | 8-Methylnonyl benzoate | C17H26O2

8-Methylnonyl benzoate

  • Molecular FormulaC17H26O2
  • Average mass262.387 Da
  • Monoisotopic mass262.193268 Da
  • ChemSpider ID2336580

More details:

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

131298-44-7 [RN]
1-Nonanol, 8-methyl-, benzoate [ACD/Index Name]
421-090-1 [EINECS]
8-Methylnonyl benzoate [ACD/IUPAC Name]
8-Methylnonyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de 8-méthylnonyle [French] [ACD/IUPAC Name]
Isodecyl benzoate
Benzoic acid, isodecyl ester
MFCD00084794 [MDL number]

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

458023_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 345.9±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 145.9±6.5 °C
Index of Refraction: 1.489
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.79
ACD/LogD (pH 5.5): 5.69
ACD/BCF (pH 5.5): 12350.32
ACD/KOC (pH 5.5): 29540.09
ACD/LogD (pH 7.4): 5.69
ACD/BCF (pH 7.4): 12350.32
ACD/KOC (pH 7.4): 29540.09
Polar Surface Area: 26 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 276.3±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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000123  (Modified Grain method)
    Subcooled liquid VP: 0.000336 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):  0.1075
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16569 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-004  atm-m3/mole
   Group Method:   4.66E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.950E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.17  (KowWin est)
  Log Kaw used:  -1.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9249
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7815  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7030  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6124
   Biowin6 (MITI Non-Linear Model):   0.7197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6059
 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):  0.0448 Pa (0.000336 mm Hg)
  Log Koa (Koawin est  ): 7.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7E-005 
       Octanol/air (Koa) model:  2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00241 
       Mackay model           :  0.00533 
       Octanol/air (Koa) model:  0.00159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6675 E-12 cm3/molecule-sec
      Half-Life =     0.783 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.391 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00387 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.605E+004
      Log Koc:  4.205 

 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 = 2.554 (BCF = 358.5)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.000466 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.688  hours
    Half-Life from Model Lake :      176.1  hours   (7.336 days)

 Removal In Wastewater Treatment:
    Total removal:              92.80  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.76  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.87            18.8         1000       
   Water     6.15            360          1000       
   Soil      37.4            720          1000       
   Sediment  55.6            3.24e+003    0          
     Persistence Time: 928 hr

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