ChemSpider 2D Image | 28C0I29E70 | C8H8O2

28C0I29E70

  • Molecular FormulaC8H8O2
  • Average mass136.148 Da
  • Monoisotopic mass136.052429 Da
  • ChemSpider ID133430

More details:






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

1,2-Benzenediol, 4-ethenyl- [ACD/Index Name]
28C0I29E70
3,4-dihydroxystyrene
4-Vinyl-1,2-benzenediol [ACD/IUPAC Name]
4-Vinyl-1,2-benzènediol [French] [ACD/IUPAC Name]
4-Vinyl-1,2-benzoldiol [German] [ACD/IUPAC Name]
4-Vinylbenzene-1,2-diol
6053-02-7 [RN]
[6053-02-7]
3,4-Dihydroxy styrene
More...

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

C06224 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-25146]
    • Safety:

      20/21/22 Novochemy [NC-25146]
      20/21/36/37/39 Novochemy [NC-25146]
      GHS07; GHS09 Novochemy [NC-25146]
      H332; H403 Novochemy [NC-25146]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-25146]
      R52/53 Novochemy [NC-25146]
      Warning Novochemy [NC-25146]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 275.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 136.5±18.6 °C
Index of Refraction: 1.650
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.66
ACD/KOC (pH 5.5): 226.12
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.53
ACD/KOC (pH 7.4): 223.98
Polar Surface Area: 40 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 112.2±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000875  (Modified Grain method)
    Subcooled liquid VP: 0.00227 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):  7357
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34357 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-011  atm-m3/mole
   Group Method:   4.25E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.131E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -8.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9143
   Biowin2 (Non-Linear Model)     :   0.9475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0111  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7307  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4788
   Biowin6 (MITI Non-Linear Model):   0.5045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4907
 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):  0.303 Pa (0.00227 mm Hg)
  Log Koa (Koawin est  ): 10.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E-006 
       Octanol/air (Koa) model:  0.0171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000358 
       Mackay model           :  0.000792 
       Octanol/air (Koa) model:  0.578 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.1505 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.666 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000575 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1387
      Log Koc:  3.142 

 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 = 0.790 (BCF = 6.161)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.607E+007  hours   (6.698E+005 days)
    Half-Life from Model Lake : 1.754E+008  hours   (7.307E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.000825        3.79         1000       
   Water     23.6            360          1000       
   Soil      76.3            720          1000       
   Sediment  0.0775          3.24e+003    0          
     Persistence Time: 701 hr




                    

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