ChemSpider 2D Image | 3-{[2,2-Dimethyl-3-(pentanoyloxy)propanoyl]oxy}-2,2-dimethylpropyl valerate | C20H36O6

3-{[2,2-Dimethyl-3-(pentanoyloxy)propanoyl]oxy}-2,2-dimethylpropyl valerate

  • Molecular FormulaC20H36O6
  • Average mass372.496 Da
  • Monoisotopic mass372.251190 Da
  • ChemSpider ID2342485

More details:

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

3-[2,2-Dimethyl-1-oxo-3-[(1-oxopentyl)oxy]propoxy]-2,2-dimethylpropyl pentanoate
3-{[2,2-Dimethyl-3-(pentanoyloxy)propanoyl]oxy}-2,2-dimethylpropyl valerate [ACD/IUPAC Name]
3-{[2,2-Dimethyl-3-(pentanoyloxy)propanoyl]oxy}-2,2-dimethylpropylvalerat [German] [ACD/IUPAC Name]
71850-74-3 [RN]
Pentanoic acid, 3-(2,2-dimethyl-1-oxo-3-((1-oxopentyl)oxy)propoxy)-2,2-dimethylpropyl ester
Pentanoic acid, 3-[2,2-dimethyl-1-oxo-3-[(1-oxopentyl)oxy]propoxy]-2,2-dimethylpropyl ester [ACD/Index Name]
Valérate de 3-{[2,2-diméthyl-3-(pentanoyloxy)propanoyl]oxy}-2,2-diméthylpropyle [French] [ACD/IUPAC Name]
3-{[2,2-DIMETHYL-3-(PENTANOYLOXY)PROPANOYL]OXY}-2,2-DIMETHYLPROPYL PENTANOATE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 406.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 170.2±21.8 °C
Index of Refraction: 1.454
Molar Refractivity: 100.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2618.46
ACD/KOC (pH 5.5): 9732.69
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2618.46
ACD/KOC (pH 7.4): 9732.69
Polar Surface Area: 79 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 369.2±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-005  (Modified Grain method)
    Subcooled liquid VP: 3.74E-005 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):  0.07226
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.370E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -5.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9417
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9691  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2284  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2176
   Biowin6 (MITI Non-Linear Model):   0.9800
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1958
 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):  0.00499 Pa (3.74E-005 mm Hg)
  Log Koa (Koawin est  ): 11.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000602 
       Octanol/air (Koa) model:  0.0634 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0213 
       Mackay model           :  0.0459 
       Octanol/air (Koa) model:  0.835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3540 E-12 cm3/molecule-sec
      Half-Life =     0.866 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0336 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.546E+004
      Log Koc:  4.406 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.338E-002  L/mol-sec
  Kb Half-Life at pH 8:     184.911  days   
  Kb Half-Life at pH 7:       5.063  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.625 (BCF = 4213)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.861E+004  hours   (1192 days)
    Half-Life from Model Lake : 3.123E+005  hours   (1.301E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.313           20.8         1000       
   Water     9.28            360          1000       
   Soil      53.7            720          1000       
   Sediment  36.7            3.24e+003    0          
     Persistence Time: 990 hr

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