ChemSpider 2D Image | hexatriene | C6H8

hexatriene

  • Molecular FormulaC6H8
  • Average mass80.128 Da
  • Monoisotopic mass80.062599 Da
  • ChemSpider ID4518927
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-1,3,5-Hexatrien [German] [ACD/IUPAC Name]
(3E)-1,3,5-Hexatriene [ACD/IUPAC Name]
(3E)-1,3,5-Hexatriène [French] [ACD/IUPAC Name]
(E)-1,3,5-Hexatriene
1,3,5-HEXATRIENE [ACD/Index Name] [ACD/IUPAC Name]
1,3,5-Hexatriene, (3E)- [ACD/Index Name]
1,3,5-Hexatriene, (E)-
821-07-8 [RN]
Hexa-1,3,5-triene
hexatriene
More...

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

8C4D773AF7 [DBID]
BRN 1730999 [DBID]
NSC 91558 [DBID]
NSC91558 [DBID]
UNII:8C4D773AF7 [DBID]
UNII-6WCH7CH656 [DBID]
UNII-8C4D773AF7 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.7±0.1 g/cm3
Boiling Point: 78.2±0.0 °C at 760 mmHg
Vapour Pressure: 103.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.6±0.8 kJ/mol
Flash Point: 38.3±0.0 °C
Index of Refraction: 1.440
Molar Refractivity: 29.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.14
ACD/KOC (pH 5.5): 532.06
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.14
ACD/KOC (pH 7.4): 532.06
Polar Surface Area: 0 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 20.2±3.0 dyne/cm
Molar Volume: 111.4±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  75.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -96.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  104  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -12 deg C
    BP  (exp database):  78 deg C
    VP  (exp database):  8.99E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  154.2
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  545.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.84E-002  atm-m3/mole
   Group Method:   3.08E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.111E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  0.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7094
   Biowin2 (Non-Linear Model)     :   0.8666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0221  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5233
   Biowin6 (MITI Non-Linear Model):   0.6084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2479
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4367
     BioHC Half-Life (days)     :   2.7331

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.2E+004 Pa (89.9 mm Hg)
  Log Koa (Koawin est  ): 2.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E-010 
       Octanol/air (Koa) model:  3.85E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.04E-009 
       Mackay model           :  2E-008 
       Octanol/air (Koa) model:  3.08E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.6050 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.150 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 1.45E-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 = 1.456 (BCF = 28.59)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.0308 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:     0.9305  hours   (55.83 min)
    Half-Life from Model Lake :      85.21  hours   (3.55 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:               90.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.95            2.15         1000       
   Water     75.4            360          1000       
   Soil      20.8            720          1000       
   Sediment  0.875           3.24e+003    0          
     Persistence Time: 81.9 hr




                    

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