ChemSpider 2D Image | (2E)-2-(4-Methyl-3-penten-1-yl)-2-butenedial | C10H14O2

(2E)-2-(4-Methyl-3-penten-1-yl)-2-butenedial

  • Molecular FormulaC10H14O2
  • Average mass166.217 Da
  • Monoisotopic mass166.099380 Da
  • ChemSpider ID4946518

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(4-Methyl-3-penten-1-yl)-2-butendial [German] [ACD/IUPAC Name]
(2E)-2-(4-Methyl-3-penten-1-yl)-2-butenedial [ACD/IUPAC Name]
(2E)-2-(4-Méthyl-3-pentén-1-yl)-2-butènedial [French] [ACD/IUPAC Name]
2-Butenedial, 2-(4-methyl-3-penten-1-yl)-, (2E)- [ACD/Index Name]
(2E)-2-(4-METHYLPENT-3-EN-1-YL)BUT-2-ENEDIAL
121325-68-6 [RN]
2(e)-(4-methyl-3-pentenyl)-butenedial

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

Density: 0.9±0.1 g/cm3
Boiling Point: 281.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 104.7±22.9 °C
Index of Refraction: 1.467
Molar Refractivity: 48.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.28
ACD/KOC (pH 5.5): 351.39
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.28
ACD/KOC (pH 7.4): 351.39
Polar Surface Area: 34 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 175.1±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0135  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  182.9
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32173 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-007  atm-m3/mole
   Group Method:   2.28E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.614E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -5.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2377
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8765  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0012  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1525
   Biowin6 (MITI Non-Linear Model):   0.9848
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8270
 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):  1.81 Pa (0.0136 mm Hg)
  Log Koa (Koawin est  ): 8.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-006 
       Octanol/air (Koa) model:  4.12E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-005 
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  0.00329 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.2713 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.963 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.546001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.896 Min
   Fraction sorbed to airborne particulates (phi): 9.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18
      Log Koc:  1.255 

 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 = 1.594 (BCF = 39.27)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.311E+004  hours   (1380 days)
    Half-Life from Model Lake : 3.613E+005  hours   (1.505E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0443          0.476        1000       
   Water     24.6            360          1000       
   Soil      74.9            720          1000       
   Sediment  0.397           3.24e+003    0          
     Persistence Time: 478 hr

Click to predict properties on the Chemicalize site


Advertisement