ChemSpider 2D Image | MFCD00192650 | C16H18

MFCD00192650

  • Molecular FormulaC16H18
  • Average mass210.314 Da
  • Monoisotopic mass210.140854 Da
  • ChemSpider ID19524

More details:

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

(1-methyl-2-phenylpropyl)benzene
1,1'-(1,2-DIMETHYL-1,2-ETHANEDIYL)BISBENZENE
1,1'-(2,3-Butandiyl)dibenzol [German] [ACD/IUPAC Name]
1,1'-(2,3-Butanediyl)dibenzene [ACD/IUPAC Name]
1,1'-(2,3-Butanediyl)dibenzène [French] [ACD/IUPAC Name]
1,1'-Butane-2,3-diyldibenzene
5789-35-5 [RN]
Benzene, 1,1'-(1,2-dimethyl-1,2-ethanediyl)bis- [ACD/Index Name]
Benzene, 1,1'-(1,2-dimethyl-1,2-ethanediyl)bis-, (R*,S*)-
Bibenzyl, α,α'-dimethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC133938 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 274.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.2±0.8 kJ/mol
Flash Point: 118.1±9.7 °C
Index of Refraction: 1.553
Molar Refractivity: 69.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 5.10
ACD/BCF (pH 5.5): 4407.39
ACD/KOC (pH 5.5): 14128.57
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4407.39
ACD/KOC (pH 7.4): 14128.57
Polar Surface Area: 0 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 217.5±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00206  (Modified Grain method)
    Subcooled liquid VP: 0.00227 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):  0.6717
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27163 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:   3.54E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.487E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -1.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.909
      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)    :   0.1499
   Biowin6 (MITI Non-Linear Model):   0.1442
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0037
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7581
     BioHC Half-Life (days)     :  57.2916

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.303 Pa (0.00227 mm Hg)
  Log Koa (Koawin est  ): 6.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E-006 
       Octanol/air (Koa) model:  1.99E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000358 
       Mackay model           :  0.000792 
       Octanol/air (Koa) model:  0.000159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3588 E-12 cm3/molecule-sec
      Half-Life =     0.745 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000575 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.812E+004
      Log Koc:  4.764 

 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 = 3.592 (BCF = 3911)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.000354 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.878  hours
    Half-Life from Model Lake :      163.9  hours   (6.83 days)

 Removal In Wastewater Treatment:
    Total removal:              89.30  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.73  percent
    Total to Air:                0.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.555           17.9         1000       
   Water     5.55            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  40.5            8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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