Found 1 result

Search term: JFKHPWLOPZASHC (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 3,6-Dimethyl-3-octanyl acetate | C12H24O2

3,6-Dimethyl-3-octanyl acetate

  • Molecular FormulaC12H24O2
  • Average mass200.318 Da
  • Monoisotopic mass200.177628 Da
  • ChemSpider ID97562

More details:






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

3,6-Dimethyl-3-octanyl acetate [ACD/IUPAC Name]
3,6-Dimethyl-3-octanyl-acetat [German] [ACD/IUPAC Name]
3-Octanol, 3,6-dimethyl-, acetate [ACD/Index Name]
Acétate de 3,6-diméthyl-3-octanyle [French] [ACD/IUPAC Name]
262-415-5 [EINECS]
3,6-Dimethyl-3-octanol acetate
3,6-Dimethyl-3-octyl acetate
3,6-Dimethyloctan-3-yl acetate
3-OCTANOL,3,6-DIMETHYL-,ACETATE
60763-42-0 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 211.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 83.6±9.7 °C
Index of Refraction: 1.428
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1900.43
ACD/KOC (pH 5.5): 7737.46
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1900.43
ACD/KOC (pH 7.4): 7737.46
Polar Surface Area: 26 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 230.5±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.143  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.056
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-003  atm-m3/mole
   Group Method:   3.22E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.455E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -1.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6424
   Biowin2 (Non-Linear Model)     :   0.9256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6846  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6766
   Biowin6 (MITI Non-Linear Model):   0.7863
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2140
 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):  17.6 Pa (0.132 mm Hg)
  Log Koa (Koawin est  ): 5.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-007 
       Octanol/air (Koa) model:  1.09E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-006 
       Mackay model           :  1.36E-005 
       Octanol/air (Koa) model:  8.69E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7700 E-12 cm3/molecule-sec
      Half-Life =     1.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.9E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  542.5
      Log Koc:  2.734 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.610E-002  L/mol-sec
  Kb Half-Life at pH 8:     174.013  days   
  Kb Half-Life at pH 7:       4.764  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.848 (BCF = 705.5)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  0.00322 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.702  hours
    Half-Life from Model Lake :      137.2  hours   (5.718 days)

 Removal In Wastewater Treatment:
    Total removal:              77.21  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    51.25  percent
    Total to Air:               25.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.66            29.3         1000       
   Water     8.32            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  8.01            8.1e+003     0          
     Persistence Time: 972 hr




                    

Click to predict properties on the Chemicalize site






Advertisement