ChemSpider 2D Image | MFCD00224126 | C18H30O8

MFCD00224126

  • Molecular FormulaC18H30O8
  • Average mass374.426 Da
  • Monoisotopic mass374.194061 Da
  • ChemSpider ID2105392

More details:

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

1,1,10,10-Décanetétracarboxylate de tétraméthyle [French] [ACD/IUPAC Name]
1,1,10,10-Decanetetracarboxylic acid, tetramethyl ester [ACD/Index Name]
2,11-Bis-methoxycarbonyl-dodecanedioic acid dimethyl ester
MFCD00224126
Tetramethyl 1,1,10,10-decanetetracarboxylate [ACD/IUPAC Name]
Tetramethyl-1,1,10,10-decantetracarboxylat [German] [ACD/IUPAC Name]
tetramethyl decane-1,1,10,10-tetracarboxylate

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

ZINC04016119 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 412.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 175.0±21.8 °C
Index of Refraction: 1.456
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.08
ACD/KOC (pH 5.5): 736.34
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.08
ACD/KOC (pH 7.4): 736.34
Polar Surface Area: 105 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 340.3±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-005  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  7.125
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.128E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -8.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2660
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9326  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2234  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2688
   Biowin6 (MITI Non-Linear Model):   0.9920
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0814
 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):  0.00253 Pa (1.9E-005 mm Hg)
  Log Koa (Koawin est  ): 12.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.369 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.041 
       Mackay model           :  0.0865 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6334 E-12 cm3/molecule-sec
      Half-Life =     0.847 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0638 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.072E+004
      Log Koc:  4.610 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.851E-001  L/mol-sec
  Kb Half-Life at pH 8:      43.333  days   
  Kb Half-Life at pH 7:       1.186  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.816 (BCF = 65.49)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.739E+007  hours   (1.558E+006 days)
    Half-Life from Model Lake : 4.079E+008  hours   (1.7E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.000554        20.3         1000       
   Water     16.4            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.46            3.24e+003    0          
     Persistence Time: 780 hr

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