ChemSpider 2D Image | p-Xylylene glycol | C8H10O2

p-Xylylene glycol

  • Molecular FormulaC8H10O2
  • Average mass138.164 Da
  • Monoisotopic mass138.068085 Da
  • ChemSpider ID11022

More details:






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

1,4-Benzenedimethanol [ACD/Index Name]
1,4-Dimethylolbenzene
1,4-Phenylendimethanol [German] [ACD/IUPAC Name]
1,4-Phenylenedicarbinol
1,4-Phenylenedimethanol [ACD/IUPAC Name]
1,4-Phénylènediméthanol [French] [ACD/IUPAC Name]
589-29-7 [RN]
benzene-1,4-diyldimethanol
p-(Hydroxymethyl)benzyl alcohol
p-Xylene-α,α'-diol
More...

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

12573_FLUKA [DBID]
AI3-25222 [DBID]
B3000_ALDRICH [DBID]
NSC 5097 [DBID]
NSC5097 [DBID]
ZINC00388163 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 328.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 151.3±16.9 °C
Index of Refraction: 1.584
Molar Refractivity: 39.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.15
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.08
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.08
Polar Surface Area: 40 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 117.1±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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-005  (Modified Grain method)
    MP  (exp database):  117.5 deg C
    Subcooled liquid VP: 0.000155 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.809e+004
       log Kow used: 0.56 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.68e+004 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2437e+005 mg/L
    Wat Sol (Exper. database match) =  56800.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.77E-009  atm-m3/mole
   Group Method:   4.06E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.223E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -6.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9992
   Biowin2 (Non-Linear Model)     :   0.9638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2138  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9073  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5449
   Biowin6 (MITI Non-Linear Model):   0.6849
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7052
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0207 Pa (0.000155 mm Hg)
  Log Koa (Koawin est  ): 7.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000145 
       Octanol/air (Koa) model:  2.48E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00522 
       Mackay model           :  0.0115 
       Octanol/air (Koa) model:  0.000199 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7208 E-12 cm3/molecule-sec
      Half-Life =     0.841 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.090 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00835 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  8.77E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.847E+004  hours   (3270 days)
    Half-Life from Model Lake : 8.562E+005  hours   (3.567E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.189           20.2         1000       
   Water     37.9            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 559 hr




                    

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