ChemSpider 2D Image | o-Xylene-3,6-diol | C8H10O2

o-Xylene-3,6-diol

  • Molecular FormulaC8H10O2
  • Average mass138.164 Da
  • Monoisotopic mass138.068085 Da
  • ChemSpider ID62317

More details:

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

1,4-Benzenediol, 2,3-dimethyl- [ACD/Index Name]
1,4-Benzenediol, dimethyl-
2,3-Dimethyl-1,4-benzenediol [ACD/IUPAC Name]
2,3-Diméthyl-1,4-benzènediol [French] [ACD/IUPAC Name]
2,3-Dimethyl-1,4-benzoldiol [German] [ACD/IUPAC Name]
2,3-dimethylbenzene-1,4-diol
2,3-Dimethylhydroquinone
2,3-Xylohydroquinone
215-317-1 [EINECS]
608-43-5 [RN]
More...

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

636976 [DBID]
F0L7HG609J [DBID]
300756_ALDRICH [DBID]
AI3-02932 [DBID]
AIDS220861 [DBID]
AIDS-220861 [DBID]
AIDS220868 [DBID]
AIDS-220868 [DBID]
CCRIS 4693 [DBID]
NSC 108080 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 291.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 145.4±20.5 °C
Index of Refraction: 1.582
Molar Refractivity: 39.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.98
ACD/KOC (pH 5.5): 93.59
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.98
ACD/KOC (pH 7.4): 93.56
Polar Surface Area: 40 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 118.8±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) =  2.13
    Log Kow (Exper. database match) =  1.36
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-005  (Modified Grain method)
    MP  (exp database):  224 deg C
    Subcooled liquid VP: 0.0021 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):  2.234e+004
       log Kow used: 1.36 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34614 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-011  atm-m3/mole
   Group Method:   9.30E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.261E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (exp database)
  Log Kaw used:  -8.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0227
   Biowin2 (Non-Linear Model)     :   0.9823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8569  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5907  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5289
   Biowin6 (MITI Non-Linear Model):   0.5911
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0631
 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):  0.28 Pa (0.0021 mm Hg)
  Log Koa (Koawin est  ): 9.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  0.00194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000387 
       Mackay model           :  0.000856 
       Octanol/air (Koa) model:  0.134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.9763 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.735 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000622 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1211
      Log Koc:  3.083 

 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 = 0.347 (BCF = 2.224)
       log Kow used: 1.36 (expkow database)

 Volatilization from Water:
    Henry LC:  9.3E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:   7.4E+006  hours   (3.083E+005 days)
    Half-Life from Model Lake : 8.073E+007  hours   (3.364E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00202         3.47         1000       
   Water     30.9            360          1000       
   Soil      69              720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 636 hr

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