ChemSpider 2D Image | p-Xylylene dichloride | C8H8Cl2

p-Xylylene dichloride

  • Molecular FormulaC8H8Cl2
  • Average mass175.055 Da
  • Monoisotopic mass174.000305 Da
  • ChemSpider ID453592

More details:

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

1-(Dichlormethyl)-4-methylbenzol [German] [ACD/IUPAC Name]
1-(Dichloromethyl)-4-methylbenzene [ACD/IUPAC Name]
1-(Dichlorométhyl)-4-méthylbenzène [French] [ACD/IUPAC Name]
Benzene, 1-(dichloromethyl)-4-methyl- [ACD/Index Name]
p-Xylene, α,α-dichloro-
p-Xylylene dichloride
α,α-Dichloro-p-xylene
1-(Dichloromethyl)-4-methyl benzene
1-(Dichloromethyl)-4-Methylbenzene (en)
23063-36-7 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 225.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.3±3.0 kJ/mol
Flash Point: 99.4±16.5 °C
Index of Refraction: 1.540
Molar Refractivity: 45.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 183.73
ACD/KOC (pH 5.5): 1453.14
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 183.73
ACD/KOC (pH 7.4): 1453.14
Polar Surface Area: 0 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 145.5±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.111  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  57.13
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.141 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.14E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.475E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -1.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4961
   Biowin2 (Non-Linear Model)     :   0.0688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3911  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3254  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2581
   Biowin6 (MITI Non-Linear Model):   0.0597
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0864
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  13.7 Pa (0.103 mm Hg)
  Log Koa (Koawin est  ): 4.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-007 
       Octanol/air (Koa) model:  2.44E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-006 
       Mackay model           :  1.75E-005 
       Octanol/air (Koa) model:  1.95E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7209 E-12 cm3/molecule-sec
      Half-Life =     2.875 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.495 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1324
      Log Koc:  3.122 

 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 = 2.012 (BCF = 102.8)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  0.000814 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.302  hours
    Half-Life from Model Lake :      136.1  hours   (5.669 days)

 Removal In Wastewater Treatment:
    Total removal:              34.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    11.77  percent
    Total to Air:               22.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.58            69           1000       
   Water     11.5            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.875           8.1e+003     0          
     Persistence Time: 803 hr

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