ChemSpider 2D Image | geranyl-linalo-isonitrile | C21H33N

geranyl-linalo-isonitrile

  • Molecular FormulaC21H33N
  • Average mass299.493 Da
  • Monoisotopic mass299.261292 Da
  • ChemSpider ID4955644

  • Double-bond stereo - Double-bond stereo

More details:

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

(6E,10E)-3-Isocyano-3,7,11,15-tetramethyl-1,6,10,14-hexadecatetraen [German] [ACD/IUPAC Name]
(6E,10E)-3-Isocyano-3,7,11,15-tetramethyl-1,6,10,14-hexadecatetraene [ACD/IUPAC Name]
(6E,10E)-3-Isocyano-3,7,11,15-tétraméthyl-1,6,10,14-hexadécatétraène [French] [ACD/IUPAC Name]
1,6,10,14-Hexadecatetraene, 3-isocyano-3,7,11,15-tetramethyl-
1,6,10,14-Hexadecatetraene, 3-isocyano-3,7,11,15-tetramethyl-, (6E,10E)- [ACD/Index Name]
3-Isocyano-3,7,11,15-tetramethyl-1,6,10,14-hexadecatetraene
geranyl-linalo-isonitrile
55784-75-3 [RN]
geranyllinaloyl-3-isocyanide

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: 11
#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) =  9.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00112  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.846e-005
       log Kow used: 9.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001944 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.483E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.48  (KowWin est)
  Log Kaw used:  2.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4210
   Biowin2 (Non-Linear Model)     :   0.0489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3252  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2622  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2244
   Biowin6 (MITI Non-Linear Model):   0.0533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1812
 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):  0.149 Pa (0.00112 mm Hg)
  Log Koa (Koawin est  ): 7.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-005 
       Octanol/air (Koa) model:  2.59E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000725 
       Mackay model           :  0.0016 
       Octanol/air (Koa) model:  0.000207 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.8684 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.117 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.175003 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.775 Min
   Fraction sorbed to airborne particulates (phi): 0.00116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.54E+005
      Log Koc:  5.816 

 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 = 1.408 (BCF = 25.58)
       log Kow used: 9.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.99 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.766  hours
    Half-Life from Model Lake :      164.4  hours   (6.849 days)

 Removal In Wastewater Treatment:
    Total removal:              94.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    91.88  percent
    Total to Air:                1.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00266         0.171        1000       
   Water     1.91            900          1000       
   Soil      27.9            1.8e+003     1000       
   Sediment  70.2            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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