ChemSpider 2D Image | Diindenoperylene | C32H16

Diindenoperylene

  • Molecular FormulaC32H16
  • Average mass400.469 Da
  • Monoisotopic mass400.125214 Da
  • ChemSpider ID87318

More details:






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

188-94-3 [RN]
205-875-4 [EINECS]
DIINDENO(1,2,3-CD:1',2',3'-LM)PERYLENE
Diindeno[1,2,3-cd:1',2',3'-lm]perylen [German] [ACD/IUPAC Name]
Diindeno[1,2,3-cd:1',2',3'-lm]perylene [ACD/Index Name] [ACD/IUPAC Name]
Diindéno[1,2,3-cd:1',2',3'-lm]pérylène [French] [ACD/IUPAC Name]
Diindenoperylene [Wiki]
periflanthene
[188-94-3]
Diindeno(1,2,3-c,d-1',2',3'-l,m)perylene
More...

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

NSC87529 [DBID]
TQA4WPL7Y8 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 2.122
Molar Refractivity: 147.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 9.85
ACD/LogD (pH 5.5): 9.17
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2323138.25
ACD/LogD (pH 7.4): 9.17
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2323138.25
Polar Surface Area: 0 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 85.8±3.0 dyne/cm
Molar Volume: 273.0±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) =  9.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-013  (Modified Grain method)
    Subcooled liquid VP: 1.13E-010 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):  3.469e-006
       log Kow used: 9.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0149e-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 :   6.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.193E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.16  (KowWin est)
  Log Kaw used:  -6.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1009
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5126  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5662  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3589
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6032
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   4.7546
     BioHC Half-Life (days)     : 56838.1523

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.51E-008 Pa (1.13E-010 mm Hg)
  Log Koa (Koawin est  ): 15.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  199 
       Octanol/air (Koa) model:  1.37E+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 = 366.1308 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.034 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   233.455002 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.069 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    :  7.245E+008
      Log Koc:  8.860 

 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 = 1.844 (BCF = 69.9)
       log Kow used: 9.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.856E+005  hours   (7734 days)
    Half-Life from Model Lake : 2.025E+006  hours   (8.438E+004 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       0.000454        0.101        1000       
   Water     0.751           4.32e+003    1000       
   Soil      39.2            8.64e+003    1000       
   Sediment  60              3.89e+004    0          
     Persistence Time: 1.06e+004 hr




                    

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