ChemSpider 2D Image | 2,4-Decadienal | C10H16O

2,4-Decadienal

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID4446470
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,4E)-2,4-Decadienal [ACD/IUPAC Name]
(2E,4E)-2,4-Decadienal [German] [ACD/IUPAC Name]
(2E,4E)-2,4-Décadiénal [French] [ACD/IUPAC Name]
(2E,4E)-Deca-2,4-dienal
2,4-Decadienal [ACD/Index Name] [ACD/IUPAC Name]
2,4-Decadienal, (2E,4E)- [ACD/Index Name]
2,4-Decadienal, (E,Z)-
2.4-Decadienal
(2E,4E)deca-2,4-dienal
(2E,4E)-Decadienal
More...

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

180513_ALDRICH [DBID]
30465_FLUKA [DBID]
BRN 1704897 [DBID]
CCRIS 4029 [DBID]
FEMA No. 3135 [DBID]
LMFA06000057 [DBID]
NCGC00090687-01 [DBID]
W313505_ALDRICH [DBID]
ZINC02014252 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 244.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 102.3±11.0 °C
Index of Refraction: 1.459
Molar Refractivity: 48.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 161.81
ACD/KOC (pH 5.5): 1326.81
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 161.81
ACD/KOC (pH 7.4): 1326.81
Polar Surface Area: 17 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 178.2±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.088  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  105.7
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  407.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-004  atm-m3/mole
   Group Method:   3.97E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.668E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -2.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0681
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1834  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0938  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8935
   Biowin6 (MITI Non-Linear Model):   0.9385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3712
 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):  11 Pa (0.0827 mm Hg)
  Log Koa (Koawin est  ): 5.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E-007 
       Octanol/air (Koa) model:  5.83E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.83E-006 
       Mackay model           :  2.18E-005 
       Octanol/air (Koa) model:  4.67E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.4490 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.822 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.842400 E-17 cm3/molecule-sec
      Half-Life =     1.360 Days (at 7E11 mol/cm3)
      Half-Life =     32.650 Hrs
   Fraction sorbed to airborne particulates (phi): 1.58E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  200.6
      Log Koc:  2.302 

 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 = 1.866 (BCF = 73.51)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      19.46  hours
    Half-Life from Model Lake :      315.7  hours   (13.15 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.45  percent
    Total to Air:                1.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.376           3.28         1000       
   Water     23.1            360          1000       
   Soil      75.8            720          1000       
   Sediment  0.727           3.24e+003    0          
     Persistence Time: 447 hr




                    

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