ChemSpider 2D Image | (6,8,9,10-Tetrahydro-3H,5H-pyrido[3,2,1-ij]quinolin-1-ylmethylene)malononitrile | C16H15N3

(6,8,9,10-Tetrahydro-3H,5H-pyrido[3,2,1-ij]quinolin-1-ylmethylene)malononitrile

  • Molecular FormulaC16H15N3
  • Average mass249.310 Da
  • Monoisotopic mass249.126602 Da
  • ChemSpider ID38937

More details:






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

(6,8,9,10-Tetrahydro-3H,5H-pyrido[3,2,1-ij]chinolin-1-ylmethylen)malononitril [German] [ACD/IUPAC Name]
(6,8,9,10-Tétrahydro-3H,5H-pyrido[3,2,1-ij]quinoléin-1-ylméthylène)malononitrile [French] [ACD/IUPAC Name]
(6,8,9,10-Tetrahydro-3H,5H-pyrido[3,2,1-ij]quinolin-1-ylmethylene)malononitrile [ACD/IUPAC Name]
Propanedinitrile, 2-[(6,8,9,10-tetrahydro-3H,5H-benzo[ij]quinolizin-1-yl)methylene]- [ACD/Index Name]
2-(9-Julolidyl)-1,1-dicyanoethylene
5-22-04-00276 [Beilstein]
58293-56-4 [RN]
9-(dicyanovinyl)julolidine

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

BRN 0240710 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 470.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 214.6±18.0 °C
Index of Refraction: 1.632
Molar Refractivity: 72.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 27.65
ACD/KOC (pH 5.5): 362.38
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.01
ACD/KOC (pH 7.4): 406.52
Polar Surface Area: 51 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 202.5±5.0 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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-007  (Modified Grain method)
    Subcooled liquid VP: 3.4E-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):  156.5
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20949 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.914E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -7.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0376
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2287  (months      )
   Biowin4 (Primary Survey Model) :   3.0696  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1658
   Biowin6 (MITI Non-Linear Model):   0.0282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1794
 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):  0.000453 Pa (3.4E-006 mm Hg)
  Log Koa (Koawin est  ): 11.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00662 
       Octanol/air (Koa) model:  0.0489 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.193 
       Mackay model           :  0.346 
       Octanol/air (Koa) model:  0.796 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.2617 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.724 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.459412 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.418 Min
   Fraction sorbed to airborne particulates (phi): 0.27 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.052E+004
      Log Koc:  4.312 

 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 = 1.938 (BCF = 86.76)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.793E+006  hours   (1.164E+005 days)
    Half-Life from Model Lake : 3.047E+007  hours   (1.27E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.0013          0.114        1000       
   Water     11.4            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.819           1.3e+004     0          
     Persistence Time: 2.18e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement