ChemSpider 2D Image | 2,5,6-Trimethylhept-4-enal | C10H18O

2,5,6-Trimethylhept-4-enal

  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID4945351

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-2,5,6-Trimethyl-4-heptenal [ACD/IUPAC Name]
(4E)-2,5,6-Trimethyl-4-heptenal [German] [ACD/IUPAC Name]
(4E)-2,5,6-Triméthyl-4-hepténal [French] [ACD/IUPAC Name]
2,5,6-Trimethylhept-4-enal
4-Heptenal, 2,5,6-trimethyl- [ACD/Index Name]
4-Heptenal, 2,5,6-trimethyl-, (4E)- [ACD/Index Name]
(4E)-2,5,6-TRIMETHYLHEPT-4-ENAL
4-HEPTENAL,2,5,6-TRIMETHYL-
82784-84-7 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 204.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 72.7±7.8 °C
Index of Refraction: 1.436
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 232.41
ACD/KOC (pH 5.5): 1719.36
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 232.41
ACD/KOC (pH 7.4): 1719.36
Polar Surface Area: 17 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 25.8±3.0 dyne/cm
Molar Volume: 185.1±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.51  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  81.08
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  861.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.277E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -1.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9587
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8806  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8218  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6205
   Biowin6 (MITI Non-Linear Model):   0.7599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2611
 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):  62 Pa (0.465 mm Hg)
  Log Koa (Koawin est  ): 5.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.84E-008 
       Octanol/air (Koa) model:  2.55E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.75E-006 
       Mackay model           :  3.87E-006 
       Octanol/air (Koa) model:  2.04E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.0332 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.106 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.81E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  132.4
      Log Koc:  2.122 

 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 = 1.962 (BCF = 91.62)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  0.000679 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.338  hours
    Half-Life from Model Lake :      129.6  hours   (5.402 days)

 Removal In Wastewater Treatment:
    Total removal:              31.03  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    10.73  percent
    Total to Air:               20.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.091           0.496        1000       
   Water     18.3            360          1000       
   Soil      80.9            720          1000       
   Sediment  0.748           3.24e+003    0          
     Persistence Time: 385 hr

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