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Search term: MF = 'C_{18}H_{35}N'
ChemSpider 2D Image | (5aR,6R,8aR)-5a-Methyl-6-[(2S)-6-methyl-2-heptanyl]decahydrocyclopenta[b]azepine | C18H35N

(5aR,6R,8aR)-5a-Methyl-6-[(2S)-6-methyl-2-heptanyl]decahydrocyclopenta[b]azepine

  • Molecular FormulaC18H35N
  • Average mass265.477 Da
  • Monoisotopic mass265.276947 Da
  • ChemSpider ID357692

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(5aR,6R,8aR)-5a-Methyl-6-[(2S)-6-methyl-2-heptanyl]decahydrocyclopenta[b]azepin [German] [ACD/IUPAC Name]
(5aR,6R,8aR)-5a-Methyl-6-[(2S)-6-methyl-2-heptanyl]decahydrocyclopenta[b]azepine [ACD/IUPAC Name]
(5aR,6R,8aR)-5a-Méthyl-6-[(2S)-6-méthyl-2-heptanyl]décahydrocyclopenta[b]azépine [French] [ACD/IUPAC Name]
Cyclopent[b]azepine, 6-[(1S)-1,5-dimethylhexyl]decahydro-5a-methyl-, (5aR,6R,8aR)- [ACD/Index Name]

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

NCI60_040987 [DBID]
NSC719362 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 315.7±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 147.9±17.1 °C
Index of Refraction: 1.468
Molar Refractivity: 84.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.80
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 8.22
ACD/KOC (pH 5.5): 20.68
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 8.68
ACD/KOC (pH 7.4): 21.83
Polar Surface Area: 12 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 304.2±3.0 cm3

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000105  (Modified Grain method)
    Subcooled liquid VP: 0.000512 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):  0.3651
       log Kow used: 6.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7233 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.005E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.71  (KowWin est)
  Log Kaw used:  -1.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5911
   Biowin2 (Non-Linear Model)     :   0.2019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4248  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2150
   Biowin6 (MITI Non-Linear Model):   0.0631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5341
 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):  0.0683 Pa (0.000512 mm Hg)
  Log Koa (Koawin est  ): 8.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E-005 
       Octanol/air (Koa) model:  0.000102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00158 
       Mackay model           :  0.0035 
       Octanol/air (Koa) model:  0.00812 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.7411 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.170 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00254 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.515E+005
      Log Koc:  5.180 

 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 = 4.469 (BCF = 2.944e+004)
       log Kow used: 6.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.000301 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.832  hours
    Half-Life from Model Lake :      189.3  hours   (7.889 days)

 Removal In Wastewater Treatment:
    Total removal:              93.67  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.84  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0412          2.34         1000       
   Water     2.34            900          1000       
   Soil      30.9            1.8e+003     1000       
   Sediment  66.7            8.1e+003     0          
     Persistence Time: 2.8e+003 hr

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