ChemSpider 2D Image | MFCD00019462 | C16H26O5

MFCD00019462

  • Molecular FormulaC16H26O5
  • Average mass298.375 Da
  • Monoisotopic mass298.178009 Da
  • ChemSpider ID281248

More details:

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

1,3-Cyclohexanedipropanoic acid, 2-oxo-, diethyl ester [ACD/Index Name]
3,3'-(2-Oxo-1,3-cyclohexanediyl)dipropanoate de diéthyle [French] [ACD/IUPAC Name]
4095-03-8 [RN]
DIETHYL 2-OXO-1,3-CYCLOHEXANEDIPROPIONATE
Diethyl 3,3'-(2-oxo-1,3-cyclohexanediyl)dipropanoate [ACD/IUPAC Name]
Diethyl-3,3'-(2-oxo-1,3-cyclohexandiyl)dipropanoat [German] [ACD/IUPAC Name]
MFCD00019462
2-OXO-1,3-CYCLOHEXANEDIPROPANOIC ACID, DIETHYL ESTER
Diethyl 3,3'-(2-oxocyclohexane-1,3-diyl)dipropanoate
DIETHYL-2-OXO-1,3-CYCLOHEXANEDIPROPIONATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC251079 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 387.0±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 167.1±18.2 °C
Index of Refraction: 1.460
Molar Refractivity: 77.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.58
ACD/KOC (pH 5.5): 569.02
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.58
ACD/KOC (pH 7.4): 569.02
Polar Surface Area: 70 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 284.1±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.88E-005  (Modified Grain method)
    Subcooled liquid VP: 8.47E-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):  33.95
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-009  atm-m3/mole
   Group Method:   3.38E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.956E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -7.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9607
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7977  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8529  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0110
   Biowin6 (MITI Non-Linear Model):   0.9373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5036
 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):  0.0113 Pa (8.47E-005 mm Hg)
  Log Koa (Koawin est  ): 10.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000266 
       Octanol/air (Koa) model:  0.00386 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0095 
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  0.236 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7728 E-12 cm3/molecule-sec
      Half-Life =     0.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.9
      Log Koc:  2.117 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.253E-001  L/mol-sec
  Kb Half-Life at pH 8:      64.011  days   
  Kb Half-Life at pH 7:       1.753  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.615 (BCF = 41.22)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.992E+007  hours   (1.247E+006 days)
    Half-Life from Model Lake : 3.264E+008  hours   (1.36E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.000601        9.24         1000       
   Water     16.9            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.287           3.24e+003    0          
     Persistence Time: 774 hr

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