ChemSpider 2D Image | axisonitrile-3 | C16H25N

axisonitrile-3

  • Molecular FormulaC16H25N
  • Average mass231.376 Da
  • Monoisotopic mass231.198700 Da
  • ChemSpider ID10470123

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(5S,6R,7S,10R)-6-Isocyano-7-isopropyl-2,10-dimethylspiro[4.5]dec-1-en [German] [ACD/IUPAC Name]
(5S,6R,7S,10R)-6-Isocyano-7-isopropyl-2,10-dimethylspiro[4.5]dec-1-ene [ACD/IUPAC Name]
(5S,6R,7S,10R)-6-Isocyano-7-isopropyl-2,10-diméthylspiro[4.5]déc-1-ène [French] [ACD/IUPAC Name]
axisonitrile-3
Spiro[4.5]dec-1-ene, 6-isocyano-2,10-dimethyl-7-(1-methylethyl)-, (5S,6R,7S,10R)- [ACD/Index Name]
()-axisonitrile-3
(5S,6R,7S,10R)-2,10-dimethyl-7-(propan-2-yl)spiro[4.5]dec-1-en-6-yl isocyanide
(5S,6R,7S,10R)-6-isocyano-2,10-dimethyl-7-(propan-2-yl)spiro[4.5]dec-1-ene
axisonitrile 3
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL503265/

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: 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: 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) =  6.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0448  (Modified Grain method)
    Subcooled liquid VP: 0.0535 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):  0.03384
       log Kow used: 6.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38414 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.031E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.96  (KowWin est)
  Log Kaw used:  1.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5081
   Biowin2 (Non-Linear Model)     :   0.1942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4009  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2919  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1648
   Biowin6 (MITI Non-Linear Model):   0.0395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5320
 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):  7.13 Pa (0.0535 mm Hg)
  Log Koa (Koawin est  ): 5.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21E-007 
       Octanol/air (Koa) model:  1.34E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.52E-005 
       Mackay model           :  3.36E-005 
       Octanol/air (Koa) model:  1.07E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.8699 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.236 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 2.44E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.943E+004
      Log Koc:  4.596 

 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 = 4.662 (BCF = 4.587e+004)
       log Kow used: 6.96 (estimated)

 Volatilization from Water:
    Henry LC:  0.41 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.554  hours
    Half-Life from Model Lake :      144.5  hours   (6.021 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.63  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    77.93  percent
    Total to Air:               18.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0276          1.49         1000       
   Water     2.17            900          1000       
   Soil      29.3            1.8e+003     1000       
   Sediment  68.5            8.1e+003     0          
     Persistence Time: 2.82e+003 hr

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