ChemSpider 2D Image | (1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)-1,8-Diisocyano-1,2,5,8-tetramethylhexadecahydropyrene | C22H32N2

(1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)-1,8-Diisocyano-1,2,5,8-tetramethylhexadecahydropyrene

  • Molecular FormulaC22H32N2
  • Average mass324.503 Da
  • Monoisotopic mass324.256561 Da
  • ChemSpider ID168423

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)-1,8-Diisocyano-1,2,5,8-tetramethylhexadecahydropyren [German] [ACD/IUPAC Name]
(1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)-1,8-Diisocyano-1,2,5,8-tetramethylhexadecahydropyrene [ACD/IUPAC Name]
(1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)-1,8-Diisocyano-1,2,5,8-tétraméthylhexadécahydropyrène [French] [ACD/IUPAC Name]
Pyrene, hexadecahydro-1,8-diisocyano-1,2,5,8-tetramethyl-, (1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)- [ACD/Index Name]
1,8-Diisocyano-1,2,5,8-tetramethyl-hexadecahydro-pyrene
60197-58-2 [RN]
diisocyanoadociane
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL353048/

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 9 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00042  (Modified Grain method)
    Subcooled liquid VP: 0.00181 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):  0.002722
       log Kow used: 7.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012808 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.588E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.62  (KowWin est)
  Log Kaw used:  0.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2252
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0578  (months      )
   Biowin4 (Primary Survey Model) :   3.0727  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1015
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5551
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.241 Pa (0.00181 mm Hg)
  Log Koa (Koawin est  ): 6.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-005 
       Octanol/air (Koa) model:  1.51E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000449 
       Mackay model           :  0.000993 
       Octanol/air (Koa) model:  0.000121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6780 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.499 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000721 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.159E+006
      Log Koc:  6.064 

 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 = 3.957 (BCF = 9052)
       log Kow used: 7.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.166 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.845  hours
    Half-Life from Model Lake :      171.2  hours   (7.132 days)

 Removal In Wastewater Treatment:
    Total removal:              94.40  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    90.92  percent
    Total to Air:                2.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0683          7            1000       
   Water     1.43            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.5            1.3e+004     0          
     Persistence Time: 4.58e+003 hr

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