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Search term: C13H26O2 (Found by synonym)

ChemSpider 2D Image | 4,8-Dimethylnonyl acetate | C13H26O2

4,8-Dimethylnonyl acetate

  • Molecular FormulaC13H26O2
  • Average mass214.344 Da
  • Monoisotopic mass214.193283 Da
  • ChemSpider ID2985601

More details:






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

1-Nonanol, 4,8-dimethyl-, acetate [ACD/Index Name]
4,8-Dimethylnonyl acetate [ACD/IUPAC Name]
4,8-Dimethylnonyl-acetat [German] [ACD/IUPAC Name]
Acétate de 4,8-diméthylnonyle [French] [ACD/IUPAC Name]
[(4R)-4,8-dimethylnonyl] acetate
92169-18-1 [RN]
AC1MWWVI
AGN-PC-05WPN4
C13H26O2
MCULE-2997403922
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 239.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 104.0±5.4 °C
Index of Refraction: 1.431
Molar Refractivity: 64.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2362.69
ACD/KOC (pH 5.5): 9042.32
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2362.69
ACD/KOC (pH 7.4): 9042.32
Polar Surface Area: 26 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 247.4±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0373  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.512
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9071 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-003  atm-m3/mole
   Group Method:   5.11E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.958E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -0.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8197
   Biowin2 (Non-Linear Model)     :   0.9828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8657  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7674  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6150
   Biowin6 (MITI Non-Linear Model):   0.7754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5139
 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):  4.8 Pa (0.036 mm Hg)
  Log Koa (Koawin est  ): 6.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E-007 
       Octanol/air (Koa) model:  2.78E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.26E-005 
       Mackay model           :  5E-005 
       Octanol/air (Koa) model:  2.22E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7686 E-12 cm3/molecule-sec
      Half-Life =     0.724 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1115
      Log Koc:  3.047 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.025E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.232  days   
  Kb Half-Life at pH 7:       2.142  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.256 (BCF = 1801)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.00511 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.662  hours
    Half-Life from Model Lake :      140.9  hours   (5.87 days)

 Removal In Wastewater Treatment:
    Total removal:              87.91  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    70.60  percent
    Total to Air:               16.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.87            17.4         1000       
   Water     12.1            360          1000       
   Soil      67.5            720          1000       
   Sediment  18.6            3.24e+003    0          
     Persistence Time: 505 hr




                    

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