ChemSpider 2D Image | Cyclohexa-1,2,4-triene | C6H6

Cyclohexa-1,2,4-triene

  • Molecular FormulaC6H6
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID10606189

More details:






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

Cyclohexa-1,2,4-triene
1,2,4-CYCLOHEXATRIENE
124869-33-6 [RN]

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

Density:
Boiling Point: 93.7±7.0 °C at 760 mmHg
Vapour Pressure: 55.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.0±0.8 kJ/mol
Flash Point: -11.4±13.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.65
ACD/KOC (pH 5.5): 569.54
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.65
ACD/KOC (pH 7.4): 569.54
Polar Surface Area: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.75
    Log Kow (Exper. database match) =  2.47
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  96.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -80.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  94.7  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -89 deg C
    BP  (exp database):  80.5 deg C
    VP  (exp database):  9.73E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  295.2
       log Kow used: 2.47 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1078.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.44E-002  atm-m3/mole
   Group Method:   1.12E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.382E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (exp database)
  Log Kaw used:  0.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.932
      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)    :   0.5380
   Biowin6 (MITI Non-Linear Model):   0.6899
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3020
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6407
     BioHC Half-Life (days)     :   4.3727

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.3E+004 Pa (97.3 mm Hg)
  Log Koa (Koawin est  ): 1.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E-010 
       Octanol/air (Koa) model:  2.1E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.35E-009 
       Mackay model           :  1.85E-008 
       Octanol/air (Koa) model:  1.68E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.2976 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.889 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): 1.34E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165.5
      Log Koc:  2.219 

 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 = 1.202 (BCF = 15.92)
       log Kow used: 2.47 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0112 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:     0.9602  hours   (57.61 min)
    Half-Life from Model Lake :      85.53  hours   (3.564 days)

 Removal In Wastewater Treatment:
    Total removal:              81.56  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.31  percent
    Total to Air:               80.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.172           0.128        1000       
   Water     73.1            360          1000       
   Soil      26.2            720          1000       
   Sediment  0.486           3.24e+003    0          
     Persistence Time: 85.3 hr




                    

Click to predict properties on the Chemicalize site






Advertisement