ChemSpider 2D Image | Malonic acid, di-(-)-menthyl ester | C23H40O4

Malonic acid, di-(-)-menthyl ester

  • Molecular FormulaC23H40O4
  • Average mass380.561 Da
  • Monoisotopic mass380.292664 Da
  • ChemSpider ID510014

More details:






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

Bis(2-isopropyl-5-methylcyclohexyl) malonate [ACD/IUPAC Name]
Bis(2-isopropyl-5-methylcyclohexyl)-malonat [German] [ACD/IUPAC Name]
Malonate de bis(2-isopropyl-5-méthylcyclohexyle) [French] [ACD/IUPAC Name]
Malonic acid, di-(-)-menthyl ester
Propanedioic acid, bis[5-methyl-2-(1-methylethyl)cyclohexyl] ester [ACD/Index Name]
131348-66-8 [RN]
dimenthyl malonate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 435.2±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 202.7±19.6 °C
Index of Refraction: 1.481
Molar Refractivity: 108.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.49
ACD/LogD (pH 5.5): 7.20
ACD/BCF (pH 5.5): 174404.47
ACD/KOC (pH 5.5): 196554.63
ACD/LogD (pH 7.4): 7.20
ACD/BCF (pH 7.4): 174390.30
ACD/KOC (pH 7.4): 196538.66
Polar Surface Area: 53 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 35.6±5.0 dyne/cm
Molar Volume: 379.5±5.0 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) =  7.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-005  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0006676
       log Kow used: 7.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.238E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.94  (KowWin est)
  Log Kaw used:  -3.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9147
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6386  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7566  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4110
   Biowin6 (MITI Non-Linear Model):   0.0705
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0867
 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):  0.0022 Pa (1.65E-005 mm Hg)
  Log Koa (Koawin est  ): 11.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.0394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0469 
       Mackay model           :  0.0984 
       Octanol/air (Koa) model:  0.759 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8264 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.485 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0727 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.51E+004
      Log Koc:  4.741 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.235E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.495  days   
  Kb Half-Life at pH 7:      64.946  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.521 (BCF = 3321)
       log Kow used: 7.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      87.87  hours   (3.661 days)
    Half-Life from Model Lake :       1122  hours   (46.76 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.096           6.97         1000       
   Water     1.93            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.11e+003 hr




                    

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