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Search term: CBRKECUOXVVFLW-UHFFFAOYAU
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Inherent Properties, Identifiers and References
ChemSpider ID: 2850312
Empirical Formula: C18H22N2S
Molecular Weight: 298.4457
Nominal Mass: 298 Da
Average Mass: 298.4457 Da
Monoisotopic Mass: 298.150369 Da
Systematic Name: 8-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylsulfanyl)quinolin​e
SMILES: n1c4c(ccc1)cccc4SC2C3N(CCC2)CCCC3
InChI: InChI=1/C18H22N2S/c1-2-12-20-13-5-10-16(15(20)8-1)21-17-9-3-6-14-​7-4-11-19-18(14)17/h3-4,6-7,9,11,15-16H,1-2,5,8,10,12-13H2
InChIKey: CBRKECUOXVVFLW-UHFFFAOYAU
Std. InChI: InChI=1S/C18H22N2S/c1-2-12-20-13-5-10-16(15(20)8-1)21-17-9-3-6-14​-7-4-11-19-18(14)17/h3-4,6-7,9,11,15-16H,1-2,5,8,10,12-13H2
Std. InChIKey: CBRKECUOXVVFLW-UHFFFAOYSA-N
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(Details...) ACD/Labs Predicted Properties
ACD/LogP: 4.05 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 1.07 ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 14.55
ACD/KOC (pH 5.5): 3.98 ACD/KOC (pH 7.4): 78.39
#H bond acceptors: 2 #H bond donors: 0
#Freely Rotating Bonds: 2 Polar Surface Area: 41.43 Å2
Index of Refraction: 1.659 Molar Refractivity: 91.55 cm3
Molar Volume: 248.2 cm3 Polarizability: 36.29 10-24cm3
Surface Tension: 56.3 dyne/cm Density: 1.2 g/cm3
Flash Point: 233.2 °C Enthalpy of Vaporization: 72.3 kJ/mol
Boiling Point: 462 °C at 760 mmHg Vapour Pressure: 1.02E-08 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.7E-008  (Modified Grain method)
    Subcooled liquid VP: 2.37E-006 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):  17.47
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  152.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.956E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -9.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4002
   Biowin2 (Non-Linear Model)     :   0.0307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2848  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1291  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0483
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5725
 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):  0.000316 Pa (2.37E-006 mm Hg)
  Log Koa (Koawin est  ): 13.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00949 
       Octanol/air (Koa) model:  18.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.255 
       Mackay model           :  0.432 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.4078 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.153E+005
      Log Koc:  5.789 

 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 = 2.784 (BCF = 607.7)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.542E+007  hours   (3.976E+006 days)
    Half-Life from Model Lake : 1.041E+009  hours   (4.337E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.000104        1.61         1000       
   Water     9.96            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  7.82            8.1e+003     0          
     Persistence Time: 1.99e+003 hr