ChemSpider 2D Image | MFCD00063422 | C7H12O3

MFCD00063422

  • Molecular FormulaC7H12O3
  • Average mass144.168 Da
  • Monoisotopic mass144.078644 Da
  • ChemSpider ID73230

More details:

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

229-678-8 [EINECS]
6654-36-0 [RN]
6-Oxohexanoate de méthyle [French] [ACD/IUPAC Name]
Adipic semialdehyde methyl ester
Hexanoic acid, 6-oxo-, methyl ester [ACD/Index Name]
methyl 5-formylvalerate
Methyl 6-oxohexanoate [ACD/IUPAC Name]
Methyl-6-oxohexanoat [German] [ACD/IUPAC Name]
MFCD00063422
5-Carbomethoxy-1-pentanal
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0786_SIGMA [DBID]
ZINC02597026 [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: 189.4±23.0 °C at 760 mmHg
    Vapour Pressure: 0.6±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.6±3.0 kJ/mol
    Flash Point: 71.0±22.7 °C
    Index of Refraction: 1.417
    Molar Refractivity: 36.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.63
    ACD/LogD (pH 5.5): 0.96
    ACD/BCF (pH 5.5): 3.19
    ACD/KOC (pH 5.5): 79.79
    ACD/LogD (pH 7.4): 0.96
    ACD/BCF (pH 7.4): 3.19
    ACD/KOC (pH 7.4): 79.79
    Polar Surface Area: 43 Å2
    Polarizability: 14.4±0.5 10-24cm3
    Surface Tension: 31.9±3.0 dyne/cm
    Molar Volume: 144.9±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.333  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.517e+004
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-007  atm-m3/mole
   Group Method:   6.58E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.164E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -4.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1377
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0431  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0653  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2364
   Biowin6 (MITI Non-Linear Model):   0.9950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1549
 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):  40.7 Pa (0.305 mm Hg)
  Log Koa (Koawin est  ): 5.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E-008 
       Octanol/air (Koa) model:  1.12E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.66E-006 
       Mackay model           :  5.9E-006 
       Octanol/air (Koa) model:  9E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0887 E-12 cm3/molecule-sec
      Half-Life =     0.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.28E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.069E+004  hours   (445.2 days)
    Half-Life from Model Lake : 1.167E+005  hours   (4861 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.653           9.14         1000       
   Water     40.8            360          1000       
   Soil      58.4            720          1000       
   Sediment  0.0797          3.24e+003    0          
     Persistence Time: 432 hr

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