ChemSpider 2D Image | 7-isocyano-1-cycloamphilectene | C21H31N

7-isocyano-1-cycloamphilectene

  • Molecular FormulaC21H31N
  • Average mass297.478 Da
  • Monoisotopic mass297.245636 Da
  • ChemSpider ID10471262

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3aS,5aR,6S,8aR,9R,10bS,10cS)-6-Isocyano-2,2,6,9-tetramethyl-1,2,3,3a,4,5,5a,6,7,8,8a,9,10b,10c-tetradecahydropyren [German] [ACD/IUPAC Name]
(3aS,5aR,6S,8aR,9R,10bS,10cS)-6-Isocyano-2,2,6,9-tetramethyl-1,2,3,3a,4,5,5a,6,7,8,8a,9,10b,10c-tetradecahydropyrene [ACD/IUPAC Name]
(3aS,5aR,6S,8aR,9R,10bS,10cS)-6-Isocyano-2,2,6,9-tétraméthyl-1,2,3,3a,4,5,5a,6,7,8,8a,9,10b,10c-tétradécahydropyrène [French] [ACD/IUPAC Name]
7-isocyano-1-cycloamphilectene
Pyrene, 1,2,3,3a,4,6,7,8,8a,9,10,10a,10b,10c-tetradecahydro-1-isocyano-1,4,7,7-tetramethyl-, (1S,3aR,4R,8aS,10aR,10bS,10cS)- [ACD/Index Name]

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: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#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: 4 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) =  7.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00026  (Modified Grain method)
    Subcooled liquid VP: 0.00125 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):  0.004379
       log Kow used: 7.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024978 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.324E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.57  (KowWin est)
  Log Kaw used:  1.129  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2381
   Biowin2 (Non-Linear Model)     :   0.0094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1175  (months      )
   Biowin4 (Primary Survey Model) :   3.1117  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1632
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7076
 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):  0.167 Pa (0.00125 mm Hg)
  Log Koa (Koawin est  ): 6.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E-005 
       Octanol/air (Koa) model:  6.78E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00065 
       Mackay model           :  0.00144 
       Octanol/air (Koa) model:  5.42E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.5447 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.111 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.699E+005
      Log Koc:  5.826 

 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 = 4.033 (BCF = 1.079e+004)
       log Kow used: 7.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.329 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.763  hours
    Half-Life from Model Lake :      163.9  hours   (6.827 days)

 Removal In Wastewater Treatment:
    Total removal:              94.83  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    88.50  percent
    Total to Air:                5.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00538         0.497        1000       
   Water     1.44            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.56e+003 hr

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