ChemSpider 2D Image | [(3S,4S)-3-(Hydroxymethyl)-4-methyl-1,1-cyclopentanediyl]bis(methylene) bis(2,2-dimethylpropanoate) | C19H34O5

[(3S,4S)-3-(Hydroxymethyl)-4-methyl-1,1-cyclopentanediyl]bis(methylene) bis(2,2-dimethylpropanoate)

  • Molecular FormulaC19H34O5
  • Average mass342.470 Da
  • Monoisotopic mass342.240631 Da
  • ChemSpider ID9568633

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(3S,4S)-3-(Hydroxymethyl)-4-methyl-1,1-cyclopentandiyl]dimethylen-bis(2,2-dimethylpropanoat) [German] [ACD/IUPAC Name]
[(3S,4S)-3-(Hydroxymethyl)-4-methyl-1,1-cyclopentanediyl]bis(methylene) bis(2,2-dimethylpropanoate) [ACD/IUPAC Name]
Bis(2,2-diméthylpropanoate) de [(3S,4S)-3-(hydroxyméthyl)-4-méthyl-1,1-cyclopentanediyl]diméthylène [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, [(3S,4S)-3-(hydroxymethyl)-4-methylcyclopentylidene]bis(methylene) ester [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 403.1±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.6±6.0 kJ/mol
Flash Point: 127.6±12.5 °C
Index of Refraction: 1.460
Molar Refractivity: 93.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 578.18
ACD/KOC (pH 5.5): 3301.30
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 578.18
ACD/KOC (pH 7.4): 3301.30
Polar Surface Area: 73 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 340.0±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-007  (Modified Grain method)
    Subcooled liquid VP: 1.39E-006 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):  2.026
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.362E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -7.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5398
   Biowin2 (Non-Linear Model)     :   0.9049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2464  (months      )
   Biowin4 (Primary Survey Model) :   3.4807  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9602
   Biowin6 (MITI Non-Linear Model):   0.7975
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3303
 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):  0.000185 Pa (1.39E-006 mm Hg)
  Log Koa (Koawin est  ): 12.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.908 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.369 
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.0056 E-12 cm3/molecule-sec
      Half-Life =     0.713 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  170.5
      Log Koc:  2.232 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.865E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.683  years  
  Kb Half-Life at pH 7:      56.828  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.943 (BCF = 877.7)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.052E+006  hours   (1.272E+005 days)
    Half-Life from Model Lake :  3.33E+007  hours   (1.387E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.0024          17.1         1000       
   Water     7.11            1.44e+003    1000       
   Soil      81              2.88e+003    1000       
   Sediment  11.9            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

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