Found 5162 results

Search term: MF = 'C_{21}H_{31}N'
ChemSpider 2D Image | (1S,2aS,3R,5aS,6S,8aR,8bR)-6-Isocyano-1,3,6-trimethyl-2a-[(1E)-3-methyl-1,3-butadien-1-yl]dodecahydroacenaphthylene | C21H31N

(1S,2aS,3R,5aS,6S,8aR,8bR)-6-Isocyano-1,3,6-trimethyl-2a-[(1E)-3-methyl-1,3-butadien-1-yl]dodecahydroacenaphthylene

  • Molecular FormulaC21H31N
  • Average mass297.478 Da
  • Monoisotopic mass297.245636 Da
  • ChemSpider ID8908123

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,2aS,3R,5aS,6S,8aR,8bR)-6-Isocyano-1,3,6-trimethyl-2a-[(1E)-3-methyl-1,3-butadien-1-yl]dodecahydroacenaphthylen [German] [ACD/IUPAC Name]
(1S,2aS,3R,5aS,6S,8aR,8bR)-6-Isocyano-1,3,6-trimethyl-2a-[(1E)-3-methyl-1,3-butadien-1-yl]dodecahydroacenaphthylene [ACD/IUPAC Name]
(1S,2aS,3R,5aS,6S,8aR,8bR)-6-Isocyano-1,3,6-triméthyl-2a-[(1E)-3-méthyl-1,3-butadién-1-yl]dodécahydroacénaphtylène [French] [ACD/IUPAC Name]
(1S,2aS,3R,5aS,6S,8aR,8bR)-6-isocyano-1,3,6-trimethyl-2a-[(1E)-3-methylbuta-1,3-dien-1-yl]dodecahydroacenaphthylene
(2S,2aR,5S,5aS,8R,8aS,8bR)-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dien-1-yl]dodecahydroacenaphthylen-5-yl isocyanide
Acenaphthylene, dodecahydro-6-isocyano-1,3,6-trimethyl-2a-[(1E)-3-methyl-1,3-butadien-1-yl]-, (1S,2aS,3R,5aS,6S,8aR,8bR)- [ACD/Index Name]
6-Isocyano-1,3,6-trimethyl-2a-(3-methyl-buta-1,3-dienyl)-dodecahydro-acenaphthylene
7-isocyanoneoamphilecta-1(14),15-diene

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: 3
#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) =  8.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000427  (Modified Grain method)
    Subcooled liquid VP: 0.00159 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):  0.001035
       log Kow used: 8.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0025908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.615E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.30  (KowWin est)
  Log Kaw used:  1.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.032
      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)    :   0.1496
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8476
 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):  0.212 Pa (0.00159 mm Hg)
  Log Koa (Koawin est  ): 7.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-005 
       Octanol/air (Koa) model:  2.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000511 
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  0.000211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.2388 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.791 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.641E+005
      Log Koc:  5.822 

 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 = 3.028 (BCF = 1066)
       log Kow used: 8.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.453 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.762  hours
    Half-Life from Model Lake :      163.8  hours   (6.827 days)

 Removal In Wastewater Treatment:
    Total removal:              94.27  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    91.90  percent
    Total to Air:                1.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0124          1.21         1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.65e+003 hr

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