ChemSpider 2D Image | 1,1'-(1,2-Dimethyl-1,2-cyclopropanediyl)dibenzene | C17H18

1,1'-(1,2-Dimethyl-1,2-cyclopropanediyl)dibenzene

  • Molecular FormulaC17H18
  • Average mass222.325 Da
  • Monoisotopic mass222.140854 Da
  • ChemSpider ID2891117

More details:

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

1,1'-(1,2-Dimethyl-1,2-cyclopropandiyl)dibenzol [German] [ACD/IUPAC Name]
1,1'-(1,2-Dimethyl-1,2-cyclopropanediyl)dibenzene [ACD/IUPAC Name]
1,1'-(1,2-Diméthyl-1,2-cyclopropanediyl)dibenzène [French] [ACD/IUPAC Name]
Benzene, 1,1'-(1,2-dimethyl-1,2-cyclopropanediyl)bis- [ACD/Index Name]
(1,2-dimethyl-2-phenylcyclopropyl)benzene
1,1'-(1,2-dimethylcyclopropane-1,2-diyl)dibenzene
1,1'-[(1R,2R)-1,2-dimethylcyclopropane-1,2-diyl]dibenzene
32134-42-2 [RN]
AC1MTYSH
AGN-PC-0K2F5D
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-562/12222013 [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: 300.1±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 51.9±0.8 kJ/mol
    Flash Point: 138.1±13.1 °C
    Index of Refraction: 1.573
    Molar Refractivity: 71.9±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.66
    ACD/LogD (pH 5.5): 5.19
    ACD/BCF (pH 5.5): 5167.35
    ACD/KOC (pH 5.5): 15832.52
    ACD/LogD (pH 7.4): 5.19
    ACD/BCF (pH 7.4): 5167.35
    ACD/KOC (pH 7.4): 15832.52
    Polar Surface Area: 0 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 41.5±3.0 dyne/cm
    Molar Volume: 218.5±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000265  (Modified Grain method)
    Subcooled liquid VP: 0.00103 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):  0.3197
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10705 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-004  atm-m3/mole
   Group Method:   2.62E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.425E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -1.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5300
   Biowin2 (Non-Linear Model)     :   0.5008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3276  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2299  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2887
   Biowin6 (MITI Non-Linear Model):   0.1655
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6295
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.9857
     BioHC Half-Life (days)     :  96.7668

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.137 Pa (0.00103 mm Hg)
  Log Koa (Koawin est  ): 7.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-005 
       Octanol/air (Koa) model:  6.93E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000788 
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  0.000554 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9543 E-12 cm3/molecule-sec
      Half-Life =     1.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.252E+004
      Log Koc:  4.966 

 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 = 3.826 (BCF = 6699)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      34.84  hours   (1.452 days)
    Half-Life from Model Lake :      505.1  hours   (21.05 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.77  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.443           28.7         1000       
   Water     4.6             900          1000       
   Soil      38.2            1.8e+003     1000       
   Sediment  56.7            8.1e+003     0          
     Persistence Time: 2.27e+003 hr

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