ChemSpider 2D Image | 1,2,3-Trivinylbenzene | C12H12

1,2,3-Trivinylbenzene

  • Molecular FormulaC12H12
  • Average mass156.224 Da
  • Monoisotopic mass156.093903 Da
  • ChemSpider ID167373

More details:

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

1,2,3-Trivinylbenzene [ACD/IUPAC Name]
1,2,3-Trivinylbenzène [French] [ACD/IUPAC Name]
1,2,3-Trivinylbenzol [German] [ACD/IUPAC Name]
215-334-4 [EINECS]
Benzene, 1,2,3-triethenyl- [ACD/Index Name]
1,2,3-TRIETHENYLBENZENE
114310-41-7 [RN]
1322-23-2 [RN]
9042-44-8 [RN]
Dst-30 thermoelastoplast
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 269.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.7±0.8 kJ/mol
Flash Point: 112.9±13.1 °C
Index of Refraction: 1.624
Molar Refractivity: 59.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 546.19
ACD/KOC (pH 5.5): 3169.53
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 546.19
ACD/KOC (pH 7.4): 3169.53
Polar Surface Area: 0 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 167.3±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0991  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.91
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9279 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-004  atm-m3/mole
   Group Method:   7.73E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.948E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -1.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6732
   Biowin2 (Non-Linear Model)     :   0.6879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8539  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3277
   Biowin6 (MITI Non-Linear Model):   0.2030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1119
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4721
     BioHC Half-Life (days)     :   2.9655

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  12.4 Pa (0.0929 mm Hg)
  Log Koa (Koawin est  ): 6.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E-007 
       Octanol/air (Koa) model:  4.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.75E-006 
       Mackay model           :  1.94E-005 
       Octanol/air (Koa) model:  3.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.5203 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.594 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.300000 E-17 cm3/molecule-sec
      Half-Life =     0.182 Days (at 7E11 mol/cm3)
      Half-Life =      4.366 Hrs
   Fraction sorbed to airborne particulates (phi): 1.41E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5284
      Log Koc:  3.723 

 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 = 2.918 (BCF = 828.4)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.000773 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.222  hours
    Half-Life from Model Lake :        129  hours   (5.377 days)

 Removal In Wastewater Treatment:
    Total removal:              70.68  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    61.75  percent
    Total to Air:                8.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.263           1.84         1000       
   Water     15              360          1000       
   Soil      75.8            720          1000       
   Sediment  8.93            3.24e+003    0          
     Persistence Time: 454 hr

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