ChemSpider 2D Image | 1,1-bis-(4-methylphenyl)-buta-1,3-diene | C18H18

1,1-bis-(4-methylphenyl)-buta-1,3-diene

  • Molecular FormulaC18H18
  • Average mass234.335 Da
  • Monoisotopic mass234.140854 Da
  • ChemSpider ID9474265

More details:

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

1,1'-(1,3-Butadien-1,1-diyl)bis(4-methylbenzol) [German] [ACD/IUPAC Name]
1,1'-(1,3-Butadiene-1,1-diyl)bis(4-methylbenzene) [ACD/IUPAC Name]
1,1'-(1,3-Butadiène-1,1-diyl)bis(4-méthylbenzène) [French] [ACD/IUPAC Name]
1,1-bis-(4-methylphenyl)-buta-1,3-diene
1,1'-Buta-1,3-diene-1,1-diylbis(4-methylbenzene)
Benzene, 1,1'-(1,3-butadien-1-ylidene)bis[4-methyl- [ACD/Index Name]
1,1'-(Buta-1,3-diene-1,1-diyl)bis(4-methylbenzene)
1,1-BIS(4-METHYLPHENYL)-BUTA-1,3-DIENE
1-METHYL-4-[1-(4-METHYLPHENYL)BUTA-1,3-DIEN-1-YL]BENZENE
4,4'-(Buta-1,3-diene-1,1-diyl)bis(methylbenzene)
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 354.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 57.6±0.8 kJ/mol
Flash Point: 180.0±13.1 °C
Index of Refraction: 1.571
Molar Refractivity: 79.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 5.56
ACD/BCF (pH 5.5): 9839.63
ACD/KOC (pH 5.5): 25105.19
ACD/LogD (pH 7.4): 5.56
ACD/BCF (pH 7.4): 9839.63
ACD/KOC (pH 7.4): 25105.19
Polar Surface Area: 0 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 241.0±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000232 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):  0.3768
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.597E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -2.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7453
   Biowin2 (Non-Linear Model)     :   0.6975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5316  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1884
   Biowin6 (MITI Non-Linear Model):   0.0724
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9650
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7050
     BioHC Half-Life (days)     :   5.0699

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0309 Pa (0.000232 mm Hg)
  Log Koa (Koawin est  ): 7.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E-005 
       Octanol/air (Koa) model:  1.66E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00349 
       Mackay model           :  0.0077 
       Octanol/air (Koa) model:  0.00133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.8433 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.845 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   Fraction sorbed to airborne particulates (phi): 0.00559 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.782E+005
      Log Koc:  5.251 

 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 = 3.703 (BCF = 5050)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.00019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.279  hours
    Half-Life from Model Lake :      196.9  hours   (8.203 days)

 Removal In Wastewater Treatment:
    Total removal:              90.57  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.47  percent
    Total to Air:                0.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0066          0.207        1000       
   Water     5.04            900          1000       
   Soil      46.9            1.8e+003     1000       
   Sediment  48              8.1e+003     0          
     Persistence Time: 1.84e+003 hr

Click to predict properties on the Chemicalize site


Advertisement