ChemSpider 2D Image | 2-Methylpentyl 2-Methylvalerate | C12H24O2

2-Methylpentyl 2-Methylvalerate

  • Molecular FormulaC12H24O2
  • Average mass200.318 Da
  • Monoisotopic mass200.177628 Da
  • ChemSpider ID143492

More details:






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

291-418-4 [EINECS]
2-Méthylpentanoate de 2-méthylpentyle [French] [ACD/IUPAC Name]
2-Methylpentyl 2-methylpentanoate [ACD/IUPAC Name]
2-Methylpentyl 2-Methylvalerate
2-Methylpentyl-2-methylpentanoat [German] [ACD/IUPAC Name]
90397-38-9 [RN]
Pentanoic acid, 2-methyl-, 2-methylpentyl ester [ACD/Index Name]
2-methylpentyl2-methylpentanoate
http://en.atomaxchem.com/90397-38-9.html

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

Density: 0.9±0.1 g/cm3
Boiling Point: 222.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 91.8±5.4 °C
Index of Refraction: 1.428
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 782.70
ACD/KOC (pH 5.5): 4100.50
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 782.70
ACD/KOC (pH 7.4): 4100.50
Polar Surface Area: 26 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 230.9±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.097  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.696
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.574 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:   4.66E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.444E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -1.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8264
   Biowin2 (Non-Linear Model)     :   0.9858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8967  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7877  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6073
   Biowin6 (MITI Non-Linear Model):   0.7711
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4879
 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):  12.1 Pa (0.091 mm Hg)
  Log Koa (Koawin est  ): 5.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47E-007 
       Octanol/air (Koa) model:  1.19E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.93E-006 
       Mackay model           :  1.98E-005 
       Octanol/air (Koa) model:  9.53E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3057 E-12 cm3/molecule-sec
      Half-Life =     0.946 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.353 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.44E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  677
      Log Koc:  2.831 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.591E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.893  years  
  Kb Half-Life at pH 7:      28.933  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.877 (BCF = 754.1)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  0.00466 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.622  hours
    Half-Life from Model Lake :      136.4  hours   (5.682 days)

 Removal In Wastewater Treatment:
    Total removal:              81.21  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    51.01  percent
    Total to Air:               29.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.76            22.7         1000       
   Water     14.2            360          1000       
   Soil      75.5            720          1000       
   Sediment  7.56            3.24e+003    0          
     Persistence Time: 439 hr




                    

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