ChemSpider 2D Image | p-xylylene | C8H8

p-xylylene

  • Molecular FormulaC8H8
  • Average mass104.149 Da
  • Monoisotopic mass104.062599 Da
  • ChemSpider ID120101

More details:

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

1,4-Cyclohexadiene, 3,6-bis(methylene)- [ACD/Index Name]
3,6-Bis(methylene)-1,4-cyclohexadiene [ACD/IUPAC Name]
3,6-Dimethylen-1,4-cyclohexadien [German] [ACD/IUPAC Name]
3,6-Diméthylène-1,4-cyclohexadiène [French] [ACD/IUPAC Name]
502-86-3 [RN]
p-quinodimethane
p-xylylene
1,4-Cyclohexadiene,3,6-bis(methylene)-
1,4-quinodimethane
3,6-dimethylidenecyclohexa-1,4-diene
More...

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

1847542 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 156.8±7.0 °C at 760 mmHg
Vapour Pressure: 3.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.7±0.8 kJ/mol
Flash Point: 25.9±13.0 °C
Index of Refraction: 1.517
Molar Refractivity: 35.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.77
ACD/KOC (pH 5.5): 459.41
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.77
ACD/KOC (pH 7.4): 459.41
Polar Surface Area: 0 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 25.4±5.0 dyne/cm
Molar Volume: 118.8±5.0 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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  131.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  11.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  29.64
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  132.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.363E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  0.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6980
   Biowin2 (Non-Linear Model)     :   0.8220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9690  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4518
   Biowin6 (MITI Non-Linear Model):   0.4371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2479
 Ready Biodegradability Prediction:   NO

 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):  1.43E+003 Pa (10.7 mm Hg)
  Log Koa (Koawin est  ): 3.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-009 
       Octanol/air (Koa) model:  3.59E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.6E-008 
       Mackay model           :  1.68E-007 
       Octanol/air (Koa) model:  2.87E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.4115 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.736 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.620000 E-17 cm3/molecule-sec
      Half-Life =     0.707 Days (at 7E11 mol/cm3)
      Half-Life =     16.978 Hrs
   Fraction sorbed to airborne particulates (phi): 1.22E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434
      Log Koc:  2.638 

 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 = 2.047 (BCF = 111.4)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.0622 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.051  hours
    Half-Life from Model Lake :      97.04  hours   (4.043 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.25  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     8.17  percent
    Total to Air:               88.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.37            1.35         1000       
   Water     56.4            360          1000       
   Soil      39.4            720          1000       
   Sediment  2.89            3.24e+003    0          
     Persistence Time: 109 hr

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