ChemSpider 2D Image | 1,3-Diphenylbutane | C16H18

1,3-Diphenylbutane

  • Molecular FormulaC16H18
  • Average mass210.314 Da
  • Monoisotopic mass210.140854 Da
  • ChemSpider ID14469

More details:






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

(3-Phenylbutyl)benzene
1,1'-(1,3-Butandiyl)dibenzol [German] [ACD/IUPAC Name]
1,1'-(1,3-Butanediyl)dibenzene [ACD/IUPAC Name]
1,1'-(1,3-Butanediyl)dibenzène [French] [ACD/IUPAC Name]
1,1'-Butane-1,3-diyldibenzene
1,3-Diphenylbutane
216-186-3 [EINECS]
Benzene, 1,1'-(1-methyl-1,3-propanediyl)bis- [ACD/Index Name]
Butane, 1,3-diphenyl-
Butane, 1,3-diphenyl-, (-)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 295.1±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 51.3±0.8 kJ/mol
Flash Point: 134.3±9.7 °C
Index of Refraction: 1.555
Molar Refractivity: 69.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 4610.63
ACD/KOC (pH 5.5): 14591.92
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 4610.63
ACD/KOC (pH 7.4): 14591.92
Polar Surface Area: 0 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 216.7±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000991  (Modified Grain method)
    Subcooled liquid VP: 0.00142 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):  0.5813
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-003  atm-m3/mole
   Group Method:   3.62E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.718E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -1.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0129
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6287  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1530
   Biowin6 (MITI Non-Linear Model):   0.1471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0614
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4937
     BioHC Half-Life (days)     :  31.1677

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.189 Pa (0.00142 mm Hg)
  Log Koa (Koawin est  ): 6.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-005 
       Octanol/air (Koa) model:  2.39E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000572 
       Mackay model           :  0.00127 
       Octanol/air (Koa) model:  0.000191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5864 E-12 cm3/molecule-sec
      Half-Life =     0.733 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.799 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.351E+004
      Log Koc:  4.803 

 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 = 3.649 (BCF = 4455)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  0.000362 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.825  hours
    Half-Life from Model Lake :      163.3  hours   (6.806 days)

 Removal In Wastewater Treatment:
    Total removal:              90.06  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.61  percent
    Total to Air:                0.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.514           17.6         1000       
   Water     5.16            900          1000       
   Soil      50.8            1.8e+003     1000       
   Sediment  43.5            8.1e+003     0          
     Persistence Time: 1.7e+003 hr




                    

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