ChemSpider 2D Image | METHYLPENTANEDIOL DINEOPENTANOATE | C16H30O4

METHYLPENTANEDIOL DINEOPENTANOATE

  • Molecular FormulaC16H30O4
  • Average mass286.407 Da
  • Monoisotopic mass286.214417 Da
  • ChemSpider ID9533064

More details:

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

3-Methyl-1,5-pentandiyl-bis(2,2-dimethylpropanoat) [German] [ACD/IUPAC Name]
3-Methyl-1,5-pentanediyl bis(2,2-dimethylpropanoate) [ACD/IUPAC Name]
762268-77-9 [RN]
Bis(2,2-diméthylpropanoate) de 3-méthyl-1,5-pentanediyle [French] [ACD/IUPAC Name]
METHYLPENTANEDIOL DINEOPENTANOATE
Propanoic acid, 2,2-dimethyl-, 3-methyl-1,5-pentanediyl ester [ACD/Index Name]
[5-(2,2-dimethylpropanoyloxy)-3-methylpentyl] 2,2-dimethylpropanoate
[5-(2,2-dimethylpropanoyloxy)-3-methyl-pentyl] 2,2-dimethylpropanoate
2,2-dimethylpropanoic acid [5-(2,2-dimethyl-1-oxopropoxy)-3-methylpentyl] ester
2,2-dimethylpropionic acid (3-methyl-5-pivaloyloxy-pentyl) ester

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

M74Z7847PB [DBID]
UNII:M74Z7847PB [DBID]
UNII-M74Z7847PB [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 342.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 156.3±21.6 °C
Index of Refraction: 1.443
Molar Refractivity: 79.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 887.01
ACD/KOC (pH 5.5): 4484.64
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 887.01
ACD/KOC (pH 7.4): 4484.64
Polar Surface Area: 53 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 300.1±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00444  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.7599
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9912 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.42E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.202E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -3.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5917
   Biowin2 (Non-Linear Model)     :   0.9748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4224  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5855  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8326
   Biowin6 (MITI Non-Linear Model):   0.8458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1076
 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):  0.592 Pa (0.00444 mm Hg)
  Log Koa (Koawin est  ): 8.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07E-006 
       Octanol/air (Koa) model:  6.67E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000183 
       Mackay model           :  0.000405 
       Octanol/air (Koa) model:  0.00531 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6083 E-12 cm3/molecule-sec
      Half-Life =     1.008 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.099 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000294 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  576.1
      Log Koc:  2.760 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.916E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.215  years  
  Kb Half-Life at pH 7:      22.149  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.165 (BCF = 1464)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  9.42E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      106.9  hours   (4.455 days)
    Half-Life from Model Lake :       1308  hours   (54.51 days)

 Removal In Wastewater Treatment:
    Total removal:              78.36  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.59  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.619           24.2         1000       
   Water     11.3            900          1000       
   Soil      61.2            1.8e+003     1000       
   Sediment  26.9            8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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