ChemSpider 2D Image | 1-[(1S,3S,5S,7S)-Tricyclo[3.3.0.0~3,7~]oct-2-ylidenemethyl]pyrene | C25H20

1-[(1S,3S,5S,7S)-Tricyclo[3.3.0.03,7]oct-2-ylidenemethyl]pyrene

  • Molecular FormulaC25H20
  • Average mass320.426 Da
  • Monoisotopic mass320.156494 Da
  • ChemSpider ID9122393
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

1-[(1S,3S,5S,7S)-Tricyclo[3.3.0.03,7]oct-2-ylidenemethyl]pyrene [ACD/IUPAC Name]
1-[(1S,3S,5S,7S)-Tricyclo[3.3.0.03,7]oct-2-ylidèneméthyl]pyrène [French] [ACD/IUPAC Name]
1-[(1S,3S,5S,7S)-Tricyclo[3.3.0.03,7]oct-2-ylidenmethyl]pyren [German] [ACD/IUPAC Name]
Pyrene, 1-[(1S,3S,5S,7S)-tricyclo[3.3.0.03,7]oct-2-ylidenemethyl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 524.8±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 76.9±0.8 kJ/mol
Flash Point: 266.7±15.1 °C
Index of Refraction: 1.858
Molar Refractivity: 109.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.52
ACD/LogD (pH 5.5): 7.11
ACD/BCF (pH 5.5): 149751.17
ACD/KOC (pH 5.5): 176241.06
ACD/LogD (pH 7.4): 7.11
ACD/BCF (pH 7.4): 149751.17
ACD/KOC (pH 7.4): 176241.06
Polar Surface Area: 0 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 66.6±3.0 dyne/cm
Molar Volume: 244.3±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) =  7.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-009  (Modified Grain method)
    Subcooled liquid VP: 9.11E-008 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):  0.0004644
       log Kow used: 7.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3083e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.208E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.25  (KowWin est)
  Log Kaw used:  -3.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0623
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6917  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6832  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0521
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2985
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.3606
     BioHC Half-Life (days)     : 2294.2556

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.21E-005 Pa (9.11E-008 mm Hg)
  Log Koa (Koawin est  ): 11.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.247 
       Octanol/air (Koa) model:  0.0289 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  0.698 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.2243 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.909 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.578E+007
      Log Koc:  7.198 

 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 = 4.467 (BCF = 2.928e+004)
       log Kow used: 7.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      285.9  hours   (11.91 days)
    Half-Life from Model Lake :       3269  hours   (136.2 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.0012          0.265        1000       
   Water     0.805           4.32e+003    1000       
   Soil      39.9            8.64e+003    1000       
   Sediment  59.3            3.89e+004    0          
     Persistence Time: 1.05e+004 hr




                    

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