Found 25 results

Search term: MF = 'C_{26}H_{44}N_{2}'
ChemSpider 2D Image | (9Z)-4-Tetradecyl-1,2,3,4,5,6,7,8-octahydro-9H-cyclopenta[b]quinolin-9-imine | C26H44N2

(9Z)-4-Tetradecyl-1,2,3,4,5,6,7,8-octahydro-9H-cyclopenta[b]quinolin-9-imine

  • Molecular FormulaC26H44N2
  • Average mass384.641 Da
  • Monoisotopic mass384.350464 Da
  • ChemSpider ID2364780

  • Double-bond stereo - Double-bond stereo

More details:

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

(9Z)-4-Tetradecyl-1,2,3,4,5,6,7,8-octahydro-9H-cyclopenta[b]chinolin-9-imin [German] [ACD/IUPAC Name]
(9Z)-4-Tétradécyl-1,2,3,4,5,6,7,8-octahydro-9H-cyclopenta[b]quinoléin-9-imine [French] [ACD/IUPAC Name]
(9Z)-4-Tetradecyl-1,2,3,4,5,6,7,8-octahydro-9H-cyclopenta[b]quinolin-9-imine [ACD/IUPAC Name]
9H-Cyclopenta[b]quinolin-9-imine, 1,2,3,4,5,6,7,8-octahydro-4-tetradecyl-, (9Z)- [ACD/Index Name]
4-Tetradecyl-1,2,3,4,5,6,7,8-octahydro-cyclopenta[b]quinolin-9-ylideneamine

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

AH-262/36520020 [DBID]
BAS 00526184 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 510.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.4±30.1 °C
Index of Refraction: 1.561
Molar Refractivity: 120.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.77
ACD/LogD (pH 5.5): 6.57
ACD/BCF (pH 5.5): 19296.33
ACD/KOC (pH 5.5): 10983.16
ACD/LogD (pH 7.4): 6.58
ACD/BCF (pH 7.4): 19525.05
ACD/KOC (pH 7.4): 11113.34
Polar Surface Area: 27 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 38.6±7.0 dyne/cm
Molar Volume: 372.1±7.0 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) =  10.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-009  (Modified Grain method)
    Subcooled liquid VP: 1.32E-007 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):  0.002641
       log Kow used: 7.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6795e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.603E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.51  (KowWin est)
  Log Kaw used:  -1.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4676
   Biowin2 (Non-Linear Model)     :   0.0556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3927  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2639
   Biowin6 (MITI Non-Linear Model):   0.1034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1383
 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):  1.76E-005 Pa (1.32E-007 mm Hg)
  Log Koa (Koawin est  ): 12.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  0.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.86 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.0422 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.001E+007
      Log Koc:  7.602 

 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 = 3.020 (BCF = 1046)
       log Kow used: 7.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.000299 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.842  hours
    Half-Life from Model Lake :      228.2  hours   (9.507 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0103          0.692        1000       
   Water     1.89            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.7            8.1e+003     0          
     Persistence Time: 3.12e+003 hr

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