ChemSpider 2D Image | Nonacene | C38H22

Nonacene

  • Molecular FormulaC38H22
  • Average mass478.581 Da
  • Monoisotopic mass478.172150 Da
  • ChemSpider ID5256923

More details:






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

Nonacen [German] [ACD/IUPAC Name]
Nonacene [ACD/Index Name] [ACD/IUPAC Name]
Nonacène [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33170

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

CHEBI:33170 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.903
Molar Refractivity: 169.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 12.06
ACD/LogD (pH 5.5): 11.11
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.11
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 67.0±0.5 10-24cm3
Surface Tension: 67.3±3.0 dyne/cm
Molar Volume: 362.4±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) =  11.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  753.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-018  (Modified Grain method)
    Subcooled liquid VP: 5.97E-015 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):  1.397e-008
       log Kow used: 11.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.786e-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 :   4.44E-011  atm-m3/mole
   Group Method:   2.81E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.196E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.40  (KowWin est)
  Log Kaw used:  -8.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1376
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3422  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4550  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5309
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2634
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.3990
     BioHC Half-Life (days)     : 2505.9360

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.96E-013 Pa (5.97E-015 mm Hg)
  Log Koa (Koawin est  ): 20.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.77E+006 
       Octanol/air (Koa) model:  3.4E+007 
   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 =  90.0000 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.426 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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:  10.583

 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 = 0.500 (BCF = 3.162)
       log Kow used: 11.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.558E+008  hours   (1.899E+007 days)
    Half-Life from Model Lake : 4.973E+009  hours   (2.072E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  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       0.0106          2.85         1000       
   Water     0.728           4.32e+003    1000       
   Soil      41.1            8.64e+003    1000       
   Sediment  58.2            3.89e+004    0          
     Persistence Time: 1.11e+004 hr




                    

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