ChemSpider 2D Image | methylpentadiene | C6H10

methylpentadiene

  • Molecular FormulaC6H10
  • Average mass82.144 Da
  • Monoisotopic mass82.078247 Da
  • ChemSpider ID553634

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E)-2,4-Hexadien [German] [ACD/IUPAC Name]
(2E,4E)-2,4-Hexadiene [ACD/IUPAC Name]
(2E,4E)-2,4-Hexadiène [French] [ACD/IUPAC Name]
(2E,4E)-hexa-2,4-diene
2,4-Hexadiene, (2E,4E)- [ACD/Index Name]
2,4-Hexadiene, (E,E)-
2,4-Hexadiene, (E,Z)-
2,4-Hexadiene, mixture of isomers
225-980-9 [EINECS]
5194-51-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8NFN12O8UQ [DBID]
NSC 74169 [DBID]
UNII:8NFN12O8UQ [DBID]

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

Density: 0.7±0.1 g/cm3
Boiling Point: 80.0±0.0 °C at 760 mmHg
Vapour Pressure: 96.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.7±0.8 kJ/mol
Flash Point: -9.4±0.0 °C
Index of Refraction: 1.435
Molar Refractivity: 30.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.28
ACD/KOC (pH 5.5): 982.06
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.28
ACD/KOC (pH 7.4): 982.06
Polar Surface Area: 0 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 20.8±3.0 dyne/cm
Molar Volume: 114.8±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) =  2.86
    Log Kow (Exper. database match) =  2.80
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  3.01
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  86.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -94.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  88.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -44.9 deg C
    BP  (exp database):  82.2 deg C
    VP  (exp database):  8.79E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  101.2
       log Kow used: 3.01 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1155.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-001  atm-m3/mole
   Group Method:   6.74E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.453E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (exp database)
  Log Kaw used:  0.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8169
   Biowin2 (Non-Linear Model)     :   0.9755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3160  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9983  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4933
   Biowin6 (MITI Non-Linear Model):   0.5762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0651
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.2694
     BioHC Half-Life (days)     :   1.8597

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.17E+004 Pa (87.9 mm Hg)
  Log Koa (Koawin est  ): 2.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E-010 
       Octanol/air (Koa) model:  3.21E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.25E-009 
       Mackay model           :  2.05E-008 
       Octanol/air (Koa) model:  2.57E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.2720 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.902 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    32.000000 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     51.570 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.49E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149
      Log Koc:  2.173 

 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 = 1.618 (BCF = 41.47)
       log Kow used: 3.01 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0674 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:     0.9328  hours   (55.97 min)
    Half-Life from Model Lake :      86.17  hours   (3.591 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.37  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.68  percent
    Total to Air:               93.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.934           0.531        1000       
   Water     78.2            208          1000       
   Soil      19.9            416          1000       
   Sediment  1               1.87e+003    0          
     Persistence Time: 62.5 hr

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