ChemSpider 2D Image | MFCD00090032 | C19H30O7

MFCD00090032

  • Molecular FormulaC19H30O7
  • Average mass370.437 Da
  • Monoisotopic mass370.199158 Da
  • ChemSpider ID296249

More details:

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

1-(3-Éthoxy-3-oxopropyl)-10-oxo-1,2-cyclodécanedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
1,2-Cyclodecanedicarboxylic acid, 1-(3-ethoxy-3-oxopropyl)-10-oxo-, dimethyl ester [ACD/Index Name]
Dimethyl 1-(3-ethoxy-3-oxopropyl)-10-oxo-1,2-cyclodecanedicarboxylate [ACD/IUPAC Name]
Dimethyl-1-(3-ethoxy-3-oxopropyl)-10-oxo-1,2-cyclodecandicarboxylat [German] [ACD/IUPAC Name]
ETHYL 1,2-BIS(METHOXYCARBONYL)-10-OXO-CYCLODECANEPROPIONATE
MFCD00090032

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

NSC339132 [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: 466.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 200.9±28.8 °C
Index of Refraction: 1.463
Molar Refractivity: 93.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 234.80
ACD/KOC (pH 5.5): 1732.03
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 234.80
ACD/KOC (pH 7.4): 1732.03
Polar Surface Area: 96 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 338.1±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-007  (Modified Grain method)
    Subcooled liquid VP: 3.16E-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):  12.74
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  402.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.400E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -9.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9166
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5666  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8245  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1266
   Biowin6 (MITI Non-Linear Model):   0.9636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3359
 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):  0.000421 Pa (3.16E-006 mm Hg)
  Log Koa (Koawin est  ): 12.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00712 
       Octanol/air (Koa) model:  1.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.205 
       Mackay model           :  0.363 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2256 E-12 cm3/molecule-sec
      Half-Life =     0.481 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.775 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.284 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2338
      Log Koc:  3.369 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.270E-002  L/mol-sec
  Kb Half-Life at pH 8:     127.948  days   
  Kb Half-Life at pH 7:       3.503  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.611 (BCF = 40.8)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.249E+008  hours   (9.372E+006 days)
    Half-Life from Model Lake : 2.454E+009  hours   (1.022E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       4.94e-005       11.5         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.292           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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