ChemSpider 2D Image | Versicolin | C7H8O3

Versicolin

  • Molecular FormulaC7H8O3
  • Average mass140.137 Da
  • Monoisotopic mass140.047348 Da
  • ChemSpider ID170651

More details:

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

1,2,4-Benzenetriol, 3-methyl- [ACD/Index Name]
3-Methyl-1,2,4-benzenetriol [ACD/IUPAC Name]
3-Méthyl-1,2,4-benzènetriol [French] [ACD/IUPAC Name]
3-Methyl-1,2,4-benzoltriol [German] [ACD/IUPAC Name]
4389-44-0 [RN]
Versicolin
2,3,6-Trihydroxytoluene
3-methylbenzene-1,2,4-triol
4-06-00-07374 [Beilstein]
4-06-00-07374 (Beilstein Handbook Reference) [Beilstein]
More...

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

021BGU73ZX [DBID]
BRN 2249549 [DBID]
UNII:021BGU73ZX [DBID]
UNII-021BGU73ZX [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 349.7±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 182.6±14.2 °C
Index of Refraction: 1.647
Molar Refractivity: 36.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.48
ACD/KOC (pH 5.5): 46.09
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.48
ACD/KOC (pH 7.4): 45.91
Polar Surface Area: 61 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 67.9±3.0 dyne/cm
Molar Volume: 101.0±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000306 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):  3.658e+004
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73566 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 :   6.70E-015  atm-m3/mole
   Group Method:   1.07E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.944E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -12.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0829
   Biowin2 (Non-Linear Model)     :   0.9869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9838  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5458
   Biowin6 (MITI Non-Linear Model):   0.6208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5156
 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):  0.0408 Pa (0.000306 mm Hg)
  Log Koa (Koawin est  ): 13.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35E-005 
       Octanol/air (Koa) model:  11.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00265 
       Mackay model           :  0.00585 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5560 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00425 (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 = 0.147 (BCF = 1.402)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.478E+010  hours   (2.699E+009 days)
    Half-Life from Model Lake : 7.066E+011  hours   (2.944E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.38e-007       1.28         1000       
   Water     33.7            360          1000       
   Soil      66.2            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 616 hr

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