ChemSpider 2D Image | (4E)-4-Tridecenal | C13H24O

(4E)-4-Tridecenal

  • Molecular FormulaC13H24O
  • Average mass196.329 Da
  • Monoisotopic mass196.182709 Da
  • ChemSpider ID9151620

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-Tridecenal [ACD/IUPAC Name]
(4E)-4-Tridecenal [German] [ACD/IUPAC Name]
(4E)-4-Tridécénal [French] [ACD/IUPAC Name]
4-Tridecenal, (4E)- [ACD/Index Name]
(4E)-tridec-4-enal
(e)-4-tridecenal
(E)-tridec-4-enal
(Z)-4-Dodecenal
21944-98-9 [RN]
4-Tridecenal [ACD/Index Name] [ACD/IUPAC Name]
More...

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

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

Density: 0.8±0.1 g/cm3
Boiling Point: 274.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 121.9±7.8 °C
Index of Refraction: 1.447
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6828.44
ACD/KOC (pH 5.5): 19328.52
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6828.44
ACD/KOC (pH 7.4): 19328.52
Polar Surface Area: 17 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 234.1±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00719  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.353
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8191 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-003  atm-m3/mole
   Group Method:   7.05E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.894E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -1.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0471
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0860  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0302  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9970
   Biowin6 (MITI Non-Linear Model):   0.9719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6482
 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):  0.995 Pa (0.00746 mm Hg)
  Log Koa (Koawin est  ): 6.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E-006 
       Octanol/air (Koa) model:  4.66E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000109 
       Mackay model           :  0.000241 
       Octanol/air (Koa) model:  3.72E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.1943 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  98.7943 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.407 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.299 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1259
      Log Koc:  3.100 

 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 = 2.166 (BCF = 146.7)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  0.000705 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.594  hours
    Half-Life from Model Lake :      145.8  hours   (6.074 days)

 Removal In Wastewater Treatment:
    Total removal:              80.21  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    75.01  percent
    Total to Air:                4.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.157           1.21         1000       
   Water     13.7            360          1000       
   Soil      69.9            720          1000       
   Sediment  16.3            3.24e+003    0          
     Persistence Time: 494 hr

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