ChemSpider 2D Image | 1,1-Bis(3,4-dimethylphenyl)ethane | C18H22

1,1-Bis(3,4-dimethylphenyl)ethane

  • Molecular FormulaC18H22
  • Average mass238.367 Da
  • Monoisotopic mass238.172150 Da
  • ChemSpider ID67039

More details:

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

1,1'-(1,1-Ethandiyl)bis(3,4-dimethylbenzol) [German] [ACD/IUPAC Name]
1,1'-(1,1-Ethanediyl)bis(3,4-dimethylbenzene) [ACD/IUPAC Name]
1,1'-(1,1-Éthanediyl)bis(3,4-diméthylbenzène) [French] [ACD/IUPAC Name]
1,1-Bis(3,4-dimethylphenyl)ethane
1,1'-Ethane-1,1-diylbis(3,4-dimethylbenzene)
1742-14-9 [RN]
217-108-0 [EINECS]
Benzene, 1,1'-ethylidenebis[3,4-dimethyl- [ACD/Index Name]
[1742-14-9] [RN]
1,1-Bis-(3,4-Dimethylphenyl)Ethane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

K2ND496F5P [DBID]
UNII:K2ND496F5P [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 345.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 56.7±0.8 kJ/mol
Flash Point: 173.5±17.2 °C
Index of Refraction: 1.546
Molar Refractivity: 79.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 18344.60
ACD/KOC (pH 5.5): 39210.80
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 18344.60
ACD/KOC (pH 7.4): 39210.80
Polar Surface Area: 0 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 251.2±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.25E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000337 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):  0.1058
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017246 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.45E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.149E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -1.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9074
   Biowin2 (Non-Linear Model)     :   0.9248
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2981  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1612  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2088
   Biowin6 (MITI Non-Linear Model):   0.1067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3845
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2296
     BioHC Half-Life (days)     :  16.9671

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0449 Pa (0.000337 mm Hg)
  Log Koa (Koawin est  ): 7.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.68E-005 
       Octanol/air (Koa) model:  1.39E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00241 
       Mackay model           :  0.00531 
       Octanol/air (Koa) model:  0.00111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.2593 E-12 cm3/molecule-sec
      Half-Life =     0.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00386 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.367E+005
      Log Koc:  5.136 

 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 = 4.181 (BCF = 1.517e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.000945 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.532  hours
    Half-Life from Model Lake :      157.1  hours   (6.545 days)

 Removal In Wastewater Treatment:
    Total removal:              93.23  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.10  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       0.164           7.96         1000       
   Water     2.81            900          1000       
   Soil      35.6            1.8e+003     1000       
   Sediment  61.4            8.1e+003     0          
     Persistence Time: 2.43e+003 hr

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