ChemSpider 2D Image | (2E)-4-Methyl-2-pentenal | C6H10O

(2E)-4-Methyl-2-pentenal

  • Molecular FormulaC6H10O
  • Average mass98.143 Da
  • Monoisotopic mass98.073166 Da
  • ChemSpider ID4746531

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-Methyl-2-pentenal [ACD/IUPAC Name]
(2E)-4-Methyl-2-pentenal [German] [ACD/IUPAC Name]
(2E)-4-Méthyl-2-penténal [French] [ACD/IUPAC Name]
(2E)-4-Methylpent-2-enal
(E)-4-Methylpent-2-enal
24502-08-7 [RN]
2-Pentenal, 4-methyl-, (2E)- [ACD/Index Name]
VH1U1Y1&1 &&E Form [WLN]
EINECS 226-348-5
MFCD00800501
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SXG1GUK91A [DBID]
FEMA No. 3510 [DBID]
NSC 23382 [DBID]
UNII:SXG1GUK91A [DBID]
UNII-SXG1GUK91A [DBID]
ZINC01602581 [DBID]

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 130.0±9.0 °C at 760 mmHg
    Vapour Pressure: 9.9±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 36.8±3.0 kJ/mol
    Flash Point: 33.1±4.3 °C
    Index of Refraction: 1.419
    Molar Refractivity: 30.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.39
    ACD/LogD (pH 5.5): 1.07
    ACD/BCF (pH 5.5): 3.82
    ACD/KOC (pH 5.5): 90.82
    ACD/LogD (pH 7.4): 1.07
    ACD/BCF (pH 7.4): 3.82
    ACD/KOC (pH 7.4): 90.82
    Polar Surface Area: 17 Å2
    Polarizability: 11.9±0.5 10-24cm3
    Surface Tension: 24.4±3.0 dyne/cm
    Molar Volume: 118.9±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  125.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -67.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  12.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6079
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.88E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.613E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -2.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9855
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0046  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9028  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7941
   Biowin6 (MITI Non-Linear Model):   0.9192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4866
 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):  1.52E+003 Pa (11.4 mm Hg)
  Log Koa (Koawin est  ): 3.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-009 
       Octanol/air (Koa) model:  1.97E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-008 
       Mackay model           :  1.58E-007 
       Octanol/air (Koa) model:  1.57E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.3286 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  40.9126 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.349 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.137 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.091000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.182000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    12.593 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.297 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.15E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.53
      Log Koc:  1.162 

 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 = 0.463 (BCF = 2.902)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  9.88E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.882  hours
    Half-Life from Model Lake :      158.1  hours   (6.589 days)

 Removal In Wastewater Treatment:
    Total removal:               6.73  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                4.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.66            6.55         1000       
   Water     40.1            360          1000       
   Soil      58.2            720          1000       
   Sediment  0.0957          3.24e+003    0          
     Persistence Time: 273 hr

    Click to predict properties on the Chemicalize site


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