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1,1',1''-(1,1,1-Ethanetriyl)tris(4-isopropenylbenzene)

ChemSpider ID: 15170772
Molecular Formula: C₂₉H₃₀
Monoisotopic mass: 378.234741 Da
Systematic name

1,1',1''-(1,1,1-Ethanetriyl)tris(4-isopropenylbenzene)
SMILES and InChIs

SMILES:

CC(c1ccc(cc1)C(C)=C)(c2ccc(cc2)C(C)=C)c3ccc(cc3)C(C)=C Copied

Std. InChI:

InChI=1S/C29H30/c1-20(2)23-8-14-26(15-9-23)29(7,27-16-10-24(11-17-27)21(3)4)28-18-12-25(13-19-28)22(5)6/h8-19H,1,3,5H2,2,4,6-7H3 Copied

Std. InChIKey:

ZVORIGUPGXBCPO-UHFFFAOYSA-N Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	9.139	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	9.14	ACD/LogD (pH 7.4):	9.14
ACD/BCF (pH 5.5):	1000000.00	ACD/BCF (pH 7.4):	1000000.00
ACD/KOC (pH 5.5):	2232491.00	ACD/KOC (pH 7.4):	2232491.00
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	6	Polar Surface Area:	0 Å²
Index of Refraction:	1.569	Molar Refractivity:	126.768 cm³
Molar Volume:	386.727 cm³	Polarizability:	50.255 10^-24cm³
Surface Tension:	34.8300018310547 dyne/cm	Density:	0.979 g/cm³
Flash Point:	246.58 °C	Enthalpy of Vaporization:	71.797 kJ/mol
Boiling Point:	481.666 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  10.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.38E-009  (Modified Grain method)
    Subcooled liquid VP: 2.98E-007 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):  8.605e-006
       log Kow used: 10.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4601e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.851E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.17  (KowWin est)
  Log Kaw used:  -2.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3834
   Biowin2 (Non-Linear Model)     :   0.0165
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1505  (months      )
   Biowin4 (Primary Survey Model) :   3.1481  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2091
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4027
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9890
     BioHC Half-Life (days)     :   9.7497

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.97E-005 Pa (2.98E-007 mm Hg)
  Log Koa (Koawin est  ): 13.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0755 
       Octanol/air (Koa) model:  3.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.732 
       Mackay model           :  0.858 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.8913 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.769 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    40.949997 E-17 cm3/molecule-sec
      Half-Life =     0.028 Days (at 7E11 mol/cm3)
      Half-Life =     40.299 Min
   Fraction sorbed to airborne particulates (phi): 0.795 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.382E+007
      Log Koc:  7.923 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      44.65  hours   (1.86 days)
    Half-Life from Model Lake :      650.2  hours   (27.09 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00468         0.468        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.7e+003 hr