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Search term: MF = 'C_{36}H_{24}'
ChemSpider 2D Image | 1-[{4-[2,4-Cyclopentadien-1-ylidene(phenyl)methyl]phenyl}(phenyl)methylene]-1H-cyclopropa[b]naphthalene | C36H24

1-[{4-[2,4-Cyclopentadien-1-ylidene(phenyl)methyl]phenyl}(phenyl)methylene]-1H-cyclopropa[b]naphthalene

  • Molecular FormulaC36H24
  • Average mass456.576 Da
  • Monoisotopic mass456.187805 Da
  • ChemSpider ID9388299

More details:

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

1-[{4-[2,4-Cyclopentadien-1-yliden(phenyl)methyl]phenyl}(phenyl)methylen]-1H-cyclopropa[b]naphthalin [German] [ACD/IUPAC Name]
1-[{4-[2,4-Cyclopentadién-1-ylidène(phényl)méthyl]phényl}(phényl)méthylène]-1H-cyclopropa[b]naphtalène [French] [ACD/IUPAC Name]
1-[{4-[2,4-Cyclopentadien-1-ylidene(phenyl)methyl]phenyl}(phenyl)methylene]-1H-cyclopropa[b]naphthalene [ACD/IUPAC Name]
1H-Cyclopropa[b]naphthalene, 1-[[4-(2,4-cyclopentadien-1-ylidenephenylmethyl)phenyl]phenylmethylene]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 630.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 89.9±0.8 kJ/mol
Flash Point: 337.4±25.6 °C
Index of Refraction: 1.744
Molar Refractivity: 150.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 11.09
ACD/LogD (pH 5.5): 9.69
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4463013.00
ACD/LogD (pH 7.4): 9.69
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4463013.00
Polar Surface Area: 0 Å2
Polarizability: 59.6±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 371.5±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) =  9.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.7E-014  (Modified Grain method)
    Subcooled liquid VP: 3.34E-011 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):  2.189e-005
       log Kow used: 9.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7967e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.113E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.12  (KowWin est)
  Log Kaw used:  -7.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7864
   Biowin2 (Non-Linear Model)     :   0.5308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2342  (months      )
   Biowin4 (Primary Survey Model) :   3.1988  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4571
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9302
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2281
     BioHC Half-Life (days)     :  16.9098

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.45E-009 Pa (3.34E-011 mm Hg)
  Log Koa (Koawin est  ): 16.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  674 
       Octanol/air (Koa) model:  3.92E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 334.9034 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.995 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  3745.614746 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.441 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1E+010
      Log Koc:  10.123

 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 = 1.901 (BCF = 79.66)
       log Kow used: 9.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.193E+005  hours   (2.581E+004 days)
    Half-Life from Model Lake : 6.757E+006  hours   (2.815E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.48e-005       0.00727      1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.6            2.88e+003    1000       
   Sediment  69              1.3e+004     0          
     Persistence Time: 4.67e+003 hr

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