ChemSpider 2D Image | Houttuynin | C12H22O2

Houttuynin

  • Molecular FormulaC12H22O2
  • Average mass198.302 Da
  • Monoisotopic mass198.161987 Da
  • ChemSpider ID109343

More details:

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

3-Oxododecanal [ACD/IUPAC Name]
3-Oxododecanal [German] [ACD/IUPAC Name]
3-Oxododécanal [French] [ACD/IUPAC Name]
56505-80-7 [RN]
Decanoyl acetaldehyde
Decanoylacetaldehyde
Dodecanal, 3-oxo- [ACD/Index Name]
Houttuynin
4-01-00-03730 [Beilstein]
5812-95-3 [RN]
More...

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

AIDS002240 [DBID]
AIDS-002240 [DBID]
BRN 1771322 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 277.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 103.2±19.6 °C
Index of Refraction: 1.437
Molar Refractivity: 57.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 437.85
ACD/KOC (pH 5.5): 2465.04
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 20.89
ACD/KOC (pH 7.4): 117.60
Polar Surface Area: 34 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 221.1±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00267  (Modified Grain method)
    Subcooled liquid VP: 0.00436 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):  222.7
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  358.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.128E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -4.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0530
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0591  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0051  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0965
   Biowin6 (MITI Non-Linear Model):   0.9861
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4034
 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):  0.581 Pa (0.00436 mm Hg)
  Log Koa (Koawin est  ): 7.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.16E-006 
       Octanol/air (Koa) model:  6.84E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000186 
       Mackay model           :  0.000413 
       Octanol/air (Koa) model:  0.000547 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.0729 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0003 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.48
      Log Koc:  1.796 

 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 = 1.375 (BCF = 23.74)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1875  hours   (78.14 days)
    Half-Life from Model Lake : 2.058E+004  hours   (857.3 days)

 Removal In Wastewater Treatment:
    Total removal:               3.84  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.317           3.21         1000       
   Water     26.2            360          1000       
   Soil      73.2            720          1000       
   Sediment  0.255           3.24e+003    0          
     Persistence Time: 457 hr

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