ChemSpider 2D Image | 6-Methoxy-5-nonanoyl-4-oxo-4H-pyran-2-carbaldehyde | C16H22O5

6-Methoxy-5-nonanoyl-4-oxo-4H-pyran-2-carbaldehyde

  • Molecular FormulaC16H22O5
  • Average mass294.343 Da
  • Monoisotopic mass294.146729 Da
  • ChemSpider ID109414

More details:

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

4H-Pyran-2-carboxaldehyde, 6-methoxy-4-oxo-5-(1-oxononyl)- [ACD/Index Name]
6-Methoxy-5-nonanoyl-4-oxo-4H-pyran-2-carbaldehyd [German] [ACD/IUPAC Name]
6-Methoxy-5-nonanoyl-4-oxo-4H-pyran-2-carbaldehyde [ACD/IUPAC Name]
6-Méthoxy-5-nonanoyl-4-oxo-4H-pyrane-2-carbaldéhyde [French] [ACD/IUPAC Name]
4-keto-6-methoxy-5-pelargonyl-pyran-2-carbaldehyde
54835-75-5 [RN]
56583-49-4 [RN]
6-METHOXY-5-NONANOYL-4-OXOPYRAN-2-CARBALDEHYDE
Phacidin

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

NSC 237530 [DBID]
NSC237530 [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: 489.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 217.2±28.8 °C
Index of Refraction: 1.499
Molar Refractivity: 77.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.98
ACD/KOC (pH 5.5): 425.01
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.98
ACD/KOC (pH 7.4): 425.01
Polar Surface Area: 70 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 40.8±5.0 dyne/cm
Molar Volume: 263.3±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-007  (Modified Grain method)
    Subcooled liquid VP: 5.25E-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):  34.96
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  974.07 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.024E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -9.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3194
   Biowin2 (Non-Linear Model)     :   0.5220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8071  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8249  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8392
   Biowin6 (MITI Non-Linear Model):   0.7855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7081
 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):  0.0007 Pa (5.25E-006 mm Hg)
  Log Koa (Koawin est  ): 12.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00429 
       Octanol/air (Koa) model:  0.318 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.134 
       Mackay model           :  0.255 
       Octanol/air (Koa) model:  0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.4040 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.503 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.903000 E-17 cm3/molecule-sec
      Half-Life =     1.269 Days (at 7E11 mol/cm3)
      Half-Life =     30.458 Hrs
   Fraction sorbed to airborne particulates (phi): 0.195 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.625 (BCF = 42.16)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.073E+007  hours   (2.114E+006 days)
    Half-Life from Model Lake : 5.534E+008  hours   (2.306E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.000413        2.73         1000       
   Water     16.8            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.292           3.24e+003    0          
     Persistence Time: 774 hr

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