ChemSpider 2D Image | KX4920000 | C20H16

KX4920000

  • Molecular FormulaC20H16
  • Average mass256.341 Da
  • Monoisotopic mass256.125214 Da
  • ChemSpider ID5803

More details:






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

1,1',1''-(1,1,2-Ethenetriyl)tribenzene [ACD/IUPAC Name]
1,1',1''-(1,1,2-Éthènetriyl)tribenzène [French] [ACD/IUPAC Name]
1,1',1''-(1,1,2-Ethentriyl)tribenzol [German] [ACD/IUPAC Name]
1,1',1''-ethen-1,1,2-triyltribenzol
1,1',1''-Ethene-1,1,2-triyltribenzene
200-395-1 [EINECS]
58-72-0 [RN]
Benzene, 1,1',1''- (1-ethenyl-2-ylidene)tris-
Benzene, 1,1',1''-(2-ethenyl-1-ylidene)tris- [ACD/Index Name]
KX4920000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

S4ZLZ1K74B [DBID]
AB-016/30004060 [DBID]
C14134 [DBID]
NSC 17535 [DBID]
NSC17535 [DBID]
T82805_ALDRICH [DBID]
UNII:S4ZLZ1K74B [DBID]
UNII-S4ZLZ1K74B [DBID]
ZINC01758809 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 358.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 58.0±0.8 kJ/mol
Flash Point: 165.0±16.4 °C
Index of Refraction: 1.645
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.99
ACD/LogD (pH 5.5): 5.85
ACD/BCF (pH 5.5): 16422.00
ACD/KOC (pH 5.5): 36223.39
ACD/LogD (pH 7.4): 5.85
ACD/BCF (pH 7.4): 16422.00
ACD/KOC (pH 7.4): 36223.39
Polar Surface Area: 0 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 239.1±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.84E-006  (Modified Grain method)
    MP  (exp database):  72.5 deg C
    Subcooled liquid VP: 2.76E-005 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):  0.4504
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0702 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.369E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -3.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0098
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6987  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4926  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0790
   Biowin6 (MITI Non-Linear Model):   0.0455
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0143
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8610
     BioHC Half-Life (days)     :   7.2614

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00368 Pa (2.76E-005 mm Hg)
  Log Koa (Koawin est  ): 9.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000815 
       Octanol/air (Koa) model:  0.000335 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0286 
       Mackay model           :  0.0612 
       Octanol/air (Koa) model:  0.0261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.3995 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.389 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   302.399994 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.457 Min
   Fraction sorbed to airborne particulates (phi): 0.0449 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.031E+005
      Log Koc:  5.905 

 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 = 3.524 (BCF = 3344)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      170.8  hours   (7.118 days)
    Half-Life from Model Lake :       1998  hours   (83.25 days)

 Removal In Wastewater Treatment:
    Total removal:              88.16  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.39  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00234         0.0881       1000       
   Water     7.3             900          1000       
   Soil      46.9            1.8e+003     1000       
   Sediment  45.8            8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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